1-(2-chloroprop-2-en-1-yl)-3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 717895
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNC(CO)(C)C)CC(=C)Cl
• Canonical SMILES: OCC(NCc1cc2cc(OC)c(cc2n(c1=O)CC(=C)Cl)OC)(C)C
• InChI: InChI=1S/C19H25ClN2O4/c1-12(20)10-22-15-8-17(26-5)16(25-4)7-13(15)6-14(18(22)24)9-21-19(2,3)11-23/h6-8,21,23H,1,9-11H2,2-5H3
• InChIKey: XDTCPSLCVFYBMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.311811
• LogD (pH = 7.4): 0.32472137
• Log P: 1.5614064
• 摩尔折射率: 103.1136 cm^3
• 极化性: 39.67299 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.65
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6