7-chloro-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 718183
• 分子式: C24H30ClN3O2
• 平均质量: 427.9669
• 单一同位素质量: 427.2026549
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCC1(N2CCOCC2)CCCCC1)CC#C
• Canonical SMILES: C#CCn1c(=O)c(CNCC2(CCCCC2)N2CCOCC2)cc2c1cc(Cl)cc2
• InChI: InChI=1S/C24H30ClN3O2/c1-2-10-28-22-16-21(25)7-6-19(22)15-20(23(28)29)17-26-18-24(8-4-3-5-9-24)27-11-13-30-14-12-27/h1,6-7,15-16,26H,3-5,8-14,17-18H2
• InChIKey: BEMVBRBFGAFAIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]-1-(prop-2-yn-1-yl)quinolin-2-one
• 别名: 7-chloro-3-[({[1-(4-morpholinyl)cyclohexyl]methyl}amino)methyl]-1-(2-propyn-1-yl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3081216
• LogD (pH = 7.4): 1.5677006
• Log P: 3.2569973
• 摩尔折射率: 121.3414 cm^3
• 极化性: 46.82605 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -3.7
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 7