2-(2,5-dimethoxyphenyl)-1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 641056
• 分子式: C28H31NO7
• 平均质量: 493.54824
• 单一同位素质量: 493.21005234
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c2)OC)OCCN(C(=O)Cc2c(ccc(c2)OC)OC)C1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCOc2c(C1)cc(cc2OC)c1c(OC)cccc1OC)OC
• InChI: InChI=1S/C28H31NO7/c1-31-21-9-10-22(32-2)18(14-21)16-26(30)29-11-12-36-28-20(17-29)13-19(15-25(28)35-5)27-23(33-3)7-6-8-24(27)34-4/h6-10,13-15H,11-12,16-17H2,1-5H3
• InChIKey: SSANFNZVHVOQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 7-(2,6-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)acetyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.5055497
• LogD (pH = 7.4): 3.5055497
• Log P: 3.5055497
• 摩尔折射率: 135.5402 cm^3
• 极化性: 53.814724 Å^3
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.05
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 3