4-cyclobutanecarbonyl-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-benzoxazepine

• ChemBase ID: 462672
• Molecular Formular: C31H31NO4S
• Molecular Mass: 513.64714
• Monoisotopic Mass: 513.19737948
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2cc3c(sc4c3cccc4)cc2)OCC2COCC2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccc2c(c1)c1ccccc1s2)C1CCC1
• InChI: InChI=1S/C31H31NO4S/c33-31(21-4-3-5-21)32-11-13-35-30-24(17-32)14-23(16-27(30)36-19-20-10-12-34-18-20)22-8-9-29-26(15-22)25-6-1-2-7-28(25)37-29/h1-2,6-9,14-16,20-21H,3-5,10-13,17-19H2
• InChIKey: ZZBHIXWSDHZTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutanecarbonyl-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-benzoxazepine
• IUPAC Traditional name: 4-cyclobutanecarbonyl-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-benzoxazepine
• Synonyms: 4-(cyclobutylcarbonyl)-7-dibenzo[b,d]thien-2-yl-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): 5.516642
• LogD (pH = 7.4): 5.516642
• Log P: 5.516642
• Molar Refractivity: 145.1338 cm^3
• Polarizability: 60.01138 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: 5.69
• LOG S: -7.12
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5