N,N-dimethyl-3-[(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 544872
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(nc(no1)Cn1c(cc(=O)c2c1cccc2)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1onc(n1)Cn1c(C)cc(=O)c2c1cccc2)C
• InChI: InChI=1S/C16H16N4O3/c1-10-8-13(21)11-6-4-5-7-12(11)20(10)9-14-17-15(23-18-14)16(22)19(2)3/h4-8H,9H2,1-3H3
• InChIKey: HNTRZXADOOFAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[(2-methyl-4-oxoquinolin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: N,N-dimethyl-3-[(2-methyl-4-oxoquinolin-1(4H)-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 17.03875
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5721701
• LogD (pH = 7.4): 1.5721703
• Log P: 1.5721703
• 摩尔折射率: 88.161 cm^3
• 极化性: 31.044676 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.26
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3