1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-phenylethan-1-one

• ChemBase编号: 709285
• 分子式: C25H25NO3S
• 平均质量: 419.5359
• 单一同位素质量: 419.15551467
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1ccc(cc1)SC
• InChI: InChI=1S/C25H25NO3S/c1-28-23-16-20(19-8-10-22(30-2)11-9-19)15-21-17-26(12-13-29-25(21)23)24(27)14-18-6-4-3-5-7-18/h3-11,15-16H,12-14,17H2,1-2H3
• InChIKey: RELLGMPORUMKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-phenylethanone
• 别名: 9-methoxy-7-[4-(methylthio)phenyl]-4-(phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.764452
• LogD (pH = 7.4): 4.764452
• Log P: 4.764452
• 摩尔折射率: 122.4463 cm^3
• 极化性: 48.662704 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.67
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3