7-(3,4-dimethoxyphenyl)-9-methoxy-4-[(1-methyl-1H-indol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 455743
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: c1(cn(c2c1cccc2)C)CN1Cc2c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cn(c2c1cccc2)C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H30N2O4/c1-29-16-22(23-7-5-6-8-24(23)29)18-30-11-12-34-28-21(17-30)13-20(15-27(28)33-4)19-9-10-25(31-2)26(14-19)32-3/h5-10,13-16H,11-12,17-18H2,1-4H3
• InChIKey: AATXCVSIZCKHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-[(1-methyl-1H-indol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-[(1-methylindol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-[(1-methyl-1H-indol-3-yl)methyl]-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): 2.337319
• LogD (pH = 7.4): 4.1017113
• Log P: 4.806569
• 摩尔折射率: 134.2165 cm^3
• 极化性: 54.281376 Å^3
• 极化表面积: 45.09 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: 6
• 质子供体: 0
• Log P: 5.45
• LOG S: -5.12
• 极化表面积: 45.09 Å^2
• 可自由旋转的化学键: 3