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

• ChemBase编号: 488741
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(CCCn1nccc1)C
• Canonical SMILES: O=C(N(CCCn1cccn1)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c1-15-13-18(24)16-7-3-4-8-17(16)23(15)14-19(25)21(2)10-6-12-22-11-5-9-20-22/h3-5,7-9,11,13H,6,10,12,14H2,1-2H3
• InChIKey: LZKIVYYOXDWGLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.983011
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3957313
• LogD (pH = 7.4): 1.3958669
• Log P: 1.3958685
• 摩尔折射率: 110.6306 cm^3
• 极化性: 36.572556 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: 1.48
• LOG S: -2.93
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6