N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetamide

• ChemBase编号: 692168
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(CC(=O)N(CCCn2nc(cc2C)C)C)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c1-15-13-16(2)24(21-15)12-6-11-22(3)20(26)14-23-18-8-5-4-7-17(18)9-10-19(23)25/h4-5,7-8,13H,6,9-12,14H2,1-3H3
• InChIKey: SGEILOANBPLFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.31801
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1164906
• LogD (pH = 7.4): 1.1195112
• Log P: 1.1195499
• 摩尔折射率: 112.601 cm^3
• 极化性: 38.503963 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.34
• LOG S: -3.78
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6