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

• ChemBase编号: 531123
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)C)c1cccc(c1OC)OC
• InChI: InChI=1S/C26H29NO4/c1-18-8-10-19(11-9-18)16-27-12-13-31-25-21(17-27)14-20(15-24(25)29-3)22-6-5-7-23(28-2)26(22)30-4/h5-11,14-15H,12-13,16-17H2,1-4H3
• InChIKey: CGKYTYKTWGVWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-(4-methylbenzyl)-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): 2.9905577
• LogD (pH = 7.4): 4.634364
• Log P: 4.9975524
• 摩尔折射率: 123.2745 cm^3
• 极化性: 49.059277 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: 4.93
• LOG S: -4.6
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3