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

• ChemBase编号: 542166
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CNCCc1ncccc1)CC=C
• Canonical SMILES: C=CCn1c(=O)c(CNCCc2ccccn2)cc2c1ccc(c2)C
• InChI: InChI=1S/C21H23N3O/c1-3-12-24-20-8-7-16(2)13-17(20)14-18(21(24)25)15-22-11-9-19-6-4-5-10-23-19/h3-8,10,13-14,22H,1,9,11-12,15H2,2H3
• InChIKey: MIXNNHNGKKQRIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.027772792
• LogD (pH = 7.4): 1.5216988
• Log P: 2.971643
• 摩尔折射率: 101.7958 cm^3
• 极化性: 38.895103 Å^3

Provided by Chembridge

• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.25