1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 858765
• 分子式: C32H34N2O7
• 平均质量: 558.62156
• 单一同位素质量: 558.23660144
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)Cc1cc(c(c(c1)OC)OC)OC)C3)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cc(OC)c(c(c1)OC)OC)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C32H34N2O7/c1-19-12-24(33-30-23(19)8-7-9-25(30)36-2)21-16-22-18-34(10-11-41-31(22)28(17-21)39-5)29(35)15-20-13-26(37-3)32(40-6)27(14-20)38-4/h7-9,12-14,16-17H,10-11,15,18H2,1-6H3
• InChIKey: IGJZKSIIEQNCOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-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): 4.561532
• LogD (pH = 7.4): 4.562464
• Log P: 4.562476
• 摩尔折射率: 154.1307 cm^3
• 极化性: 62.19806 Å^3
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.87
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 3