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

• ChemBase编号: 320547
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c12c(c(cc(c1)c1cc(c(cc1)OC)OC)OC)OCCN(C2)Cc1c(C)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H29NO4/c1-18-7-5-6-8-20(18)16-27-11-12-31-26-22(17-27)13-21(15-25(26)30-4)19-9-10-23(28-2)24(14-19)29-3/h5-10,13-15H,11-12,16-17H2,1-4H3
• InChIKey: LYUCHYPXCFOXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-[(2-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(2-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): 2.6817803
• LogD (pH = 7.4): 4.421239
• Log P: 4.9975524
• 摩尔折射率: 123.2745 cm^3
• 极化性: 49.054047 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: 5.44
• LOG S: -4.09
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3