N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 597366
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(CN(C(=O)c2cc(n3cnnc3)ccc2)C)c(onc1C)C
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H17N5O2/c1-11-15(12(2)23-19-11)8-20(3)16(22)13-5-4-6-14(7-13)21-9-17-18-10-21/h4-7,9-10H,8H2,1-3H3
• InChIKey: DPMCAQUTMBUHSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4937227
• LogD (pH = 7.4): 0.49389884
• Log P: 0.49390107
• 摩尔折射率: 98.8902 cm^3
• 极化性: 32.16759 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -2.87
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4