3-({[(2,3-dimethoxyphenyl)methyl]amino}methyl)-7-methoxy-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 581721
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CNCc1c(c(OC)ccc1)OC)CC#C
• Canonical SMILES: C#CCn1c(=O)c(CNCc2cccc(c2OC)OC)cc2c1cc(OC)cc2
• InChI: InChI=1S/C23H24N2O4/c1-5-11-25-20-13-19(27-2)10-9-16(20)12-18(23(25)26)15-24-14-17-7-6-8-21(28-3)22(17)29-4/h1,6-10,12-13,24H,11,14-15H2,2-4H3
• InChIKey: OYAHGCLNCSSCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2,3-dimethoxyphenyl)methyl]amino}methyl)-7-methoxy-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(2,3-dimethoxyphenyl)methyl]amino}methyl)-7-methoxy-1-(prop-2-yn-1-yl)quinolin-2-one
• 别名: 3-{[(2,3-dimethoxybenzyl)amino]methyl}-7-methoxy-1-(2-propyn-1-yl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19452061
• LogD (pH = 7.4): 1.889253
• Log P: 2.3812287
• 摩尔折射率: 112.5414 cm^3
• 极化性: 42.930027 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 1.73
• LOG S: -3.68
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6