6-methoxy-3-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 761224
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(Cc1ncccc1C)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C19H21N3O2/c1-13-5-4-8-20-18(13)12-22(2)11-15-9-14-10-16(24-3)6-7-17(14)21-19(15)23/h4-10H,11-12H2,1-3H3,(H,21,23)
• InChIKey: YFLUGXXWBOTPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)-1H-quinolin-2-one
• 别名: 6-methoxy-3-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8467825
• LogD (pH = 7.4): 2.216061
• Log P: 2.364691
• 摩尔折射率: 96.5757 cm^3
• 极化性: 36.17823 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.36
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5