3-(2-chlorophenyl)-N,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 848961
• 分子式: C16H15ClN4O3
• 平均质量: 346.7683
• 单一同位素质量: 346.08326804
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1c(C)onc1c1ccccc1Cl)C
• InChI: InChI=1S/C16H15ClN4O3/c1-9-14(15(20-23-9)11-6-4-5-7-12(11)17)16(22)21(3)8-13-18-10(2)24-19-13/h4-7H,8H2,1-3H3
• InChIKey: DQDZOWWWIHUVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-(2-chlorophenyl)-N,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-oxazole-4-carboxamide
• 别名: 3-(2-chlorophenyl)-N,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]isoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6746967
• LogD (pH = 7.4): 2.6746972
• Log P: 2.6746972
• 摩尔折射率: 90.2706 cm^3
• 极化性: 33.96365 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.23
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4