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

• ChemBase编号: 408762
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(CCC(=O)N)C(C)C
• Canonical SMILES: NC(=O)CCN(C(C)C)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C17H23N3O2/c1-11(2)20(7-6-16(18)21)10-14-9-13-5-4-12(3)8-15(13)19-17(14)22/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,18,21)(H,19,22)
• InChIKey: QGVXTTCCHFFSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl](propan-2-yl)amino}propanamide
• IUPAC传统名: 3-{isopropyl[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino}propanamide
• 别名: N~3~-isopropyl-N~3~-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 13.5584955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6509404
• LogD (pH = 7.4): -0.12992823
• Log P: 1.615526
• 摩尔折射率: 89.9526 cm^3
• 极化性: 33.53917 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.74
• LOG S: -2.88
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 6