3-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 505921
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cc2ccc(cc2[nH]c1=O)C)C
• InChI: InChI=1S/C20H23N3O2/c1-14-7-8-15-11-16(20(24)22-18(15)10-14)12-23(2)19(13-25-3)17-6-4-5-9-21-17/h4-11,19H,12-13H2,1-3H3,(H,22,24)
• InChIKey: ITGWDPRPJOAOLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4210289
• LogD (pH = 7.4): 2.600538
• Log P: 2.687343
• 摩尔折射率: 100.9013 cm^3
• 极化性: 38.037186 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.91
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6