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

• ChemBase编号: 565930
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: c12c(c(cc(c3nc4c(cc(c(c4)OC)OC)c(c3)C)c2)OC)OCCN(C(=O)CC2CCCC2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1CCCC1)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C29H34N2O5/c1-18-11-23(30-24-16-26(34-3)25(33-2)15-22(18)24)20-13-21-17-31(28(32)12-19-7-5-6-8-19)9-10-36-29(21)27(14-20)35-4/h11,13-16,19H,5-10,12,17H2,1-4H3
• InChIKey: RRPCJQJOMHWVBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.7531943
• LogD (pH = 7.4): 4.8987885
• Log P: 4.901014
• 摩尔折射率: 137.6587 cm^3
• 极化性: 56.05205 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 5.52
• LOG S: -5.93
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 3