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

• ChemBase编号: 515423
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC)OCCN(C2)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OC)c1ccccc1C)OC
• InChI: InChI=1S/C26H29NO4/c1-18-7-5-6-8-23(18)19-13-21-17-27(11-12-31-26(21)25(15-19)30-4)16-20-14-22(28-2)9-10-24(20)29-3/h5-10,13-15H,11-12,16-17H2,1-4H3
• InChIKey: WZACGLISPQQQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,5-dimethoxybenzyl)-9-methoxy-7-(2-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): 3.6338136
• LogD (pH = 7.4): 4.890262
• Log P: 4.9975524
• 摩尔折射率: 123.2745 cm^3
• 极化性: 49.051403 Å^3
• 极化表面积: 40.16 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: 5.54
• LOG S: -4.3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3