N-{5-methoxy-2-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}-2-methylpropanamide

• ChemBase编号: 692702
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: n1nn(cn1)CC(=O)Nc1c(NC(=O)C(C)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)Cn1cnnn1
• InChI: InChI=1S/C14H18N6O3/c1-9(2)14(22)17-12-6-10(23-3)4-5-11(12)16-13(21)7-20-8-15-18-19-20/h4-6,8-9H,7H2,1-3H3,(H,16,21)(H,17,22)
• InChIKey: AFDNWQCLXMTAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-methoxy-2-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}-2-methylpropanamide
• IUPAC传统名: N-{5-methoxy-2-[2-(1,2,3,4-tetrazol-1-yl)acetamido]phenyl}-2-methylpropanamide
• 别名: N-{5-methoxy-2-[(1H-tetrazol-1-ylacetyl)amino]phenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.260677
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.58855796
• LogD (pH = 7.4): 0.5885525
• Log P: 0.58855814
• 摩尔折射率: 98.4241 cm^3
• 极化性: 31.046846 Å^3
• 极化表面积: 111.03 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: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.9
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6