1-{4-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 506305
• 分子式: C29H35N3O5
• 平均质量: 505.6053
• 单一同位素质量: 505.25767124
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)C1CCN(C(=O)C)CC1)C)cc(cc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCN(CC1)C(=O)C)c1cc(C)c2c(n1)c(OC)cc(c2)OC
• InChI: InChI=1S/C29H35N3O5/c1-18-12-25(30-28-24(18)15-23(34-3)16-26(28)35-4)20-13-21-17-32(10-11-37-29(21)27(14-20)36-5)22-6-8-31(9-7-22)19(2)33/h12-16,22H,6-11,17H2,1-5H3
• InChIKey: VWMDWBBWDLGNQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-7-(6,8-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1977037
• LogD (pH = 7.4): 2.781237
• Log P: 3.0702848
• 摩尔折射率: 141.9335 cm^3
• 极化性: 57.581535 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.68
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 2