7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(1-methyl-1H-indol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 381515
• 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(c3c(OC)cccc3OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cn(c2c1cccc2)C)c1c(OC)cccc1OC
• InChI: InChI=1S/C28H30N2O4/c1-29-16-21(22-8-5-6-9-23(22)29)18-30-12-13-34-28-20(17-30)14-19(15-26(28)33-4)27-24(31-2)10-7-11-25(27)32-3/h5-11,14-16H,12-13,17-18H2,1-4H3
• InChIKey: HXLJALQPCAWLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(1-methyl-1H-indol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(1-methylindol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,6-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): 2.4584205
• LogD (pH = 7.4): 4.2043824
• Log P: 4.806569
• 摩尔折射率: 134.2165 cm^3
• 极化性: 54.287945 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: 4.68
• LOG S: -5.42
• 极化表面积: 45.09 Å^2
• 可自由旋转的化学键: 3