N-[4-(2-methoxypyridin-3-yl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-3-methylbutanamide

• ChemBase编号: 328652
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(C(c3c(nccc3)OC)CC(=O)N1)ccc(c2C)NC(=O)CC(C)C
• Canonical SMILES: COc1ncccc1C1CC(=O)Nc2c1ccc(c2C)NC(=O)CC(C)C
• InChI: InChI=1S/C21H25N3O3/c1-12(2)10-18(25)23-17-8-7-14-16(11-19(26)24-20(14)13(17)3)15-6-5-9-22-21(15)27-4/h5-9,12,16H,10-11H2,1-4H3,(H,23,25)(H,24,26)
• InChIKey: RUPMTAIZYQPIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methoxypyridin-3-yl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-3-methylbutanamide
• IUPAC传统名: N-[4-(2-methoxypyridin-3-yl)-8-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-3-methylbutanamide
• 别名: N-[4-(2-methoxypyridin-3-yl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-3-methylbutanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.517419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3390732
• LogD (pH = 7.4): 3.3398015
• Log P: 3.339811
• 摩尔折射率: 107.13 cm^3
• 极化性: 39.7039 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.67
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5