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

• ChemBase编号: 583144
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(C(Cc1ncccc1C)C)C
• Canonical SMILES: CN(C(Cc1ncccc1C)C)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C21H25N3O/c1-14-7-8-17-12-18(21(25)23-20(17)10-14)13-24(4)16(3)11-19-15(2)6-5-9-22-19/h5-10,12,16H,11,13H2,1-4H3,(H,23,25)
• InChIKey: RKZOOZJFALFXMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49384052
• LogD (pH = 7.4): 2.1291528
• Log P: 3.6893713
• 摩尔折射率: 104.2719 cm^3
• 极化性: 39.053665 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.2
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5