2-(2H-1,3-benzodioxol-5-yl)-1-[9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 622550
• 分子式: C26H25NO5
• 平均质量: 431.4804
• 单一同位素质量: 431.17327291
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)OC)OCCN(C(=O)Cc2cc3c(OCO3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc2c(c1)OCO2)c1ccc(cc1)C
• InChI: InChI=1S/C26H25NO5/c1-17-3-6-19(7-4-17)20-13-21-15-27(9-10-30-26(21)24(14-20)29-2)25(28)12-18-5-8-22-23(11-18)32-16-31-22/h3-8,11,13-14H,9-10,12,15-16H2,1-2H3
• InChIKey: SAGUSQYHKAIHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-(1,3-benzodioxol-5-ylacetyl)-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2728896
• LogD (pH = 7.4): 4.2728896
• Log P: 4.2728896
• 摩尔折射率: 120.4955 cm^3
• 极化性: 47.967712 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.75
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3