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

• ChemBase编号: 347179
• 分子式: C29H33NO8
• 平均质量: 523.57422
• 单一同位素质量: 523.22061702
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c2)OC)OCCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cc(OC)c(c(c1)OC)OC)c1c(OC)cccc1OC
• InChI: InChI=1S/C29H33NO8/c1-32-21-8-7-9-22(33-2)27(21)19-15-20-17-30(10-11-38-28(20)25(16-19)36-5)26(31)14-18-12-23(34-3)29(37-6)24(13-18)35-4/h7-9,12-13,15-16H,10-11,14,17H2,1-6H3
• InChIKey: ICRGADOHSSYTBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.3478782
• LogD (pH = 7.4): 3.3478782
• Log P: 3.3478782
• 摩尔折射率: 142.0034 cm^3
• 极化性: 56.34135 Å^3
• 极化表面积: 84.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.89
• 极化表面积: 84.92 Å^2
• 可自由旋转的化学键: 3