2-methyl-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase ID: 675920
• Molecular Formular: C24H31NO4S
• Molecular Mass: 429.57224
• Monoisotopic Mass: 429.19737948
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C)C(C)C
• InChI: InChI=1S/C24H31NO4S/c1-16(2)24(26)25-9-11-28-23-19(14-25)12-18(22-8-7-17(3)30-22)13-21(23)29-15-20-6-4-5-10-27-20/h7-8,12-13,16,20H,4-6,9-11,14-15H2,1-3H3
• InChIKey: JWONQWYROJIAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC Traditional name: 2-methyl-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• Synonyms: 4-isobutyryl-7-(5-methyl-2-thienyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8315835
• LogD (pH = 7.4): 4.8315835
• Log P: 4.8315835
• Molar Refractivity: 118.9688 cm^3
• Polarizability: 47.41797 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.55
• LOG S: -5.75
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4