2-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 742271
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2C(c3noc(c3)C)CCC2)c(cc1)C
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C18H21N7O2/c1-11-6-7-13(17-20-23-24(3)21-17)10-14(11)19-18(26)25-8-4-5-16(25)15-9-12(2)27-22-15/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,19,26)
• InChIKey: CPRZBVBKNVZGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(5-methylisoxazol-3-yl)-N-[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.193013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.273272
• LogD (pH = 7.4): 3.2732725
• Log P: 3.2732732
• 摩尔折射率: 124.9789 cm^3
• 极化性: 37.378086 Å^3
• 极化表面积: 101.97 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.93
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 3