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

• ChemBase编号: 777126
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNC1CCCCCC1)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNC3CCCCCC3)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C22H29ClN2O3/c1-15(23)14-25-19-12-21(28-3)20(27-2)11-16(19)10-17(22(25)26)13-24-18-8-6-4-5-7-9-18/h10-12,18,24H,1,4-9,13-14H2,2-3H3
• InChIKey: OGOAXSDHLRDAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-3-[(cycloheptylamino)methyl]-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-[(cycloheptylamino)methyl]-6,7-dimethoxyquinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-[(cycloheptylamino)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): 0.6307577
• LogD (pH = 7.4): 1.753688
• Log P: 3.7981958
• 摩尔折射率: 113.3795 cm^3
• 极化性: 43.827015 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: 4.43
• LOG S: -3.91
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5