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

• ChemBase编号: 639295
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CNCC(O)C)CC=C
• Canonical SMILES: C=CCn1c(=O)c(CNCC(O)C)cc2c1ccc(c2)C
• InChI: InChI=1S/C17H22N2O2/c1-4-7-19-16-6-5-12(2)8-14(16)9-15(17(19)21)11-18-10-13(3)20/h4-6,8-9,13,18,20H,1,7,10-11H2,2-3H3
• InChIKey: MDQAAWBVQYTDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxypropyl)amino]methyl}-6-methyl-1-(prop-2-en-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2-hydroxypropyl)amino]methyl}-6-methyl-1-(prop-2-en-1-yl)quinolin-2-one
• 别名: 1-allyl-3-{[(2-hydroxypropyl)amino]methyl}-6-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.296023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9912452
• LogD (pH = 7.4): 0.6509374
• Log P: 1.8728305
• 摩尔折射率: 85.874 cm^3
• 极化性: 32.71345 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.89
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6