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

• ChemBase编号: 822300
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCC)CC(=C)Cl
• Canonical SMILES: CCNCc1cc2cc(OC)c(cc2n(c1=O)CC(=C)Cl)OC
• InChI: InChI=1S/C17H21ClN2O3/c1-5-19-9-13-6-12-7-15(22-3)16(23-4)8-14(12)20(17(13)21)10-11(2)18/h6-8,19H,2,5,9-10H2,1,3-4H3
• InChIKey: PNWDCTDJBVJMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-3-[(ethylamino)methyl]-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-[(ethylamino)methyl]-6,7-dimethoxyquinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-[(ethylamino)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): -1.1395634
• LogD (pH = 7.4): 0.31154796
• Log P: 1.9111646
• 摩尔折射率: 92.5129 cm^3
• 极化性: 35.357677 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: 2.37
• LOG S: -2.19
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3