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

• ChemBase编号: 715277
• 分子式: C27H31NO4
• 平均质量: 433.53934
• 单一同位素质量: 433.22530848
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1c(cc(cc1)C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1C)C)c1cccc(c1OC)OC
• InChI: InChI=1S/C27H31NO4/c1-18-9-10-20(19(2)13-18)16-28-11-12-32-26-22(17-28)14-21(15-25(26)30-4)23-7-6-8-24(29-3)27(23)31-5/h6-10,13-15H,11-12,16-17H2,1-5H3
• InChIKey: HWAORQLZUTWDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-4-[(2,4-dimethylphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-4-[(2,4-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-4-(2,4-dimethylbenzyl)-9-methoxy-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): 3.2658296
• LogD (pH = 7.4): 4.988794
• Log P: 5.510974
• 摩尔折射率: 128.3157 cm^3
• 极化性: 50.825623 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.38
• LOG S: -4.72
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3