7-(2,6-dimethoxyphenyl)-9-methoxy-4-(4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 462790
• 分子式: C26H27NO5
• 平均质量: 433.49628
• 单一同位素质量: 433.18892297
• SMILES: N1(C(=O)c2ccc(cc2)C)Cc2c(c(cc(c3c(OC)cccc3OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccc(cc1)C)c1c(OC)cccc1OC
• InChI: InChI=1S/C26H27NO5/c1-17-8-10-18(11-9-17)26(28)27-12-13-32-25-20(16-27)14-19(15-23(25)31-4)24-21(29-2)6-5-7-22(24)30-3/h5-11,14-15H,12-13,16H2,1-4H3
• InChIKey: ATQWBXKPLSATJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(4-methylbenzoyl)-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): 4.354148
• LogD (pH = 7.4): 4.354148
• Log P: 4.354148
• 摩尔折射率: 123.6036 cm^3
• 极化性: 48.491 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.21
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2