N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 749162
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCc2onc(c2)CC)cc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C15H16N6O2/c1-3-12-8-13(23-19-12)9-16-15(22)11-6-4-10(5-7-11)14-17-20-21(2)18-14/h4-8H,3,9H2,1-2H3,(H,16,22)
• InChIKey: GUMJPQIQUHKAIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1158326
• LogD (pH = 7.4): 2.1158357
• Log P: 2.115836
• 摩尔折射率: 107.7618 cm^3
• 极化性: 31.320005 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4