1-{3-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 657026
• 分子式: C32H32N4O6
• 平均质量: 568.61968
• 单一同位素质量: 568.23218476
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)c1cc(N4C(=O)NCC4)ccc1)C3)C)cc(cc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)N1CCNC1=O)c1cc(C)c2c(n1)c(OC)cc(c2)OC
• InChI: InChI=1S/C32H32N4O6/c1-19-12-26(34-29-25(19)16-24(39-2)17-27(29)40-3)21-13-22-18-35(10-11-42-30(22)28(15-21)41-4)31(37)20-6-5-7-23(14-20)36-9-8-33-32(36)38/h5-7,12-17H,8-11,18H2,1-4H3,(H,33,38)
• InChIKey: OSSLDDVXIRTZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[7-(6,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7169223
• LogD (pH = 7.4): 3.7180212
• Log P: 3.7180352
• 摩尔折射率: 156.7362 cm^3
• 极化性: 62.22221 Å^3
• 极化表面积: 102.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.1
• LOG S: -7.5
• 极化表面积: 102.46 Å^2
• 可自由旋转的化学键: 3