2-methyl-1-[9-(oxolan-3-ylmethoxy)-7-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase ID: 667055
• Molecular Formular: C30H31NO4S
• Molecular Mass: 501.63644
• Monoisotopic Mass: 501.19737948
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c2)c2cc3c(sc4c3cccc4)cc2)OCC2COCC2)OCC1
• Canonical SMILES: CC(C(=O)N1CCOc2c(C1)cc(cc2OCC1CCOC1)c1ccc2c(c1)c1ccccc1s2)C
• InChI: InChI=1S/C30H31NO4S/c1-19(2)30(32)31-10-12-34-29-23(16-31)13-22(15-26(29)35-18-20-9-11-33-17-20)21-7-8-28-25(14-21)24-5-3-4-6-27(24)36-28/h3-8,13-15,19-20H,9-12,16-18H2,1-2H3
• InChIKey: HQLCPYRYLGZDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[9-(oxolan-3-ylmethoxy)-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC Traditional name: 2-methyl-1-[9-(oxolan-3-ylmethoxy)-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• Synonyms: 7-dibenzo[b,d]thien-2-yl-4-isobutyryl-9-(tetrahydro-3-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5357995
• LogD (pH = 7.4): 5.5357995
• Log P: 5.5357995
• Molar Refractivity: 142.335 cm^3
• Polarizability: 58.904125 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.62
• LOG S: -6.93
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4