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

• ChemBase编号: 851155
• 分子式: C27H29NO5
• 平均质量: 447.52286
• 单一同位素质量: 447.20457303
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)OC)OCCN(C(=O)Cc2c(ccc(c2)OC)OC)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cc(OC)ccc1OC)c1ccc(cc1)C
• InChI: InChI=1S/C27H29NO5/c1-18-5-7-19(8-6-18)20-13-22-17-28(11-12-33-27(22)25(15-20)32-4)26(29)16-21-14-23(30-2)9-10-24(21)31-3/h5-10,13-15H,11-12,16-17H2,1-4H3
• InChIKey: CZVAQWXKJDACCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-[9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(2,5-dimethoxyphenyl)acetyl]-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): 4.3343134
• LogD (pH = 7.4): 4.3343134
• Log P: 4.3343134
• 摩尔折射率: 127.655 cm^3
• 极化性: 50.54442 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.2
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3