1-(2-chloroprop-2-en-1-yl)-3-[(cyclopentylamino)methyl]-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 851692
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNC1CCCC1)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNC3CCCC3)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C20H25ClN2O3/c1-13(21)12-23-17-10-19(26-3)18(25-2)9-14(17)8-15(20(23)24)11-22-16-6-4-5-7-16/h8-10,16,22H,1,4-7,11-12H2,2-3H3
• InChIKey: KLSDPZGHYYBOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-3-[(cyclopentylamino)methyl]-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-[(cyclopentylamino)methyl]-6,7-dimethoxy-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22508746
• LogD (pH = 7.4): 1.0309653
• Log P: 2.9090586
• 摩尔折射率: 104.1775 cm^3
• 极化性: 40.148537 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.29
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5