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

• ChemBase编号: 347565
• 分子式: C28H31NO5
• 平均质量: 461.54944
• 单一同位素质量: 461.2202231
• SMILES: c12c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCCN(C(=O)CCc2ccc(cc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCc1ccc(cc1)C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H31NO5/c1-19-5-7-20(8-6-19)9-12-27(30)29-13-14-34-28-23(18-29)15-22(17-26(28)33-4)21-10-11-24(31-2)25(16-21)32-3/h5-8,10-11,15-17H,9,12-14,18H2,1-4H3
• InChIKey: JZGGYQNVZNPAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• 别名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-[3-(4-methylphenyl)propanoyl]-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): 4.778882
• LogD (pH = 7.4): 4.778882
• Log P: 4.778882
• 摩尔折射率: 132.256 cm^3
• 极化性: 52.39284 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -5.42
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4