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

• ChemBase编号: 569781
• 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(COC)C)CC(=C)Cl
• Canonical SMILES: COCC(NCc1cc2cc(OC)c(cc2n(c1=O)CC(=C)Cl)OC)C
• InChI: InChI=1S/C19H25ClN2O4/c1-12(20)10-22-16-8-18(26-5)17(25-4)7-14(16)6-15(19(22)23)9-21-13(2)11-24-3/h6-8,13,21H,1,9-11H2,2-5H3
• InChIKey: GPVKCUIQXUJZIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84997565
• LogD (pH = 7.4): 0.8361229
• Log P: 1.9239563
• 摩尔折射率: 103.2266 cm^3
• 极化性: 39.743927 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.2
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6