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

• ChemBase编号: 616534
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(Cc1cc2ccc(cc2[nH]c1=O)C)Cc1ccccn1
• InChI: InChI=1S/C20H21N3O/c1-3-10-23(14-18-6-4-5-9-21-18)13-17-12-16-8-7-15(2)11-19(16)22-20(17)24/h3-9,11-12H,1,10,13-14H2,2H3,(H,22,24)
• InChIKey: KXWNHIRJMWXELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[(prop-2-en-1-yl)(pyridin-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-{[prop-2-en-1-yl(pyridin-2-ylmethyl)amino]methyl}-1H-quinolin-2-one
• 别名: 3-{[allyl(pyridin-2-ylmethyl)amino]methyl}-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1308954
• LogD (pH = 7.4): 3.1909523
• Log P: 3.253612
• 摩尔折射率: 99.2752 cm^3
• 极化性: 37.126923 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.5
• LOG S: -3.22
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6