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

• ChemBase编号: 633151
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCC=C)CC(=C)Cl
• Canonical SMILES: C=CCNCc1cc2cc(OC)c(cc2n(c1=O)CC(=C)Cl)OC
• InChI: InChI=1S/C18H21ClN2O3/c1-5-6-20-10-14-7-13-8-16(23-3)17(24-4)9-15(13)21(18(14)22)11-12(2)19/h5,7-9,20H,1-2,6,10-11H2,3-4H3
• InChIKey: FQCSOZLLFVLYMK-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-{[(prop-2-en-1-yl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-[(prop-2-en-1-ylamino)methyl]quinolin-2-one
• 别名: 3-[(allylamino)methyl]-1-(2-chloro-2-propen-1-yl)-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): -0.39882493
• LogD (pH = 7.4): 1.3144851
• Log P: 2.2856066
• 摩尔折射率: 96.927 cm^3
• 极化性: 36.95161 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.5
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6