2-(dimethyl-1,2-oxazol-4-yl)-N-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 691255
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(C2N(C(=O)Nc3cc(n4cnnc4)ccc3OC)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC1c1c(C)noc1C)n1cnnc1
• InChI: InChI=1S/C19H22N6O3/c1-12-18(13(2)28-23-12)16-5-4-8-25(16)19(26)22-15-9-14(6-7-17(15)27-3)24-10-20-21-11-24/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,22,26)
• InChIKey: UERVDOWSXSPRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[2-methoxy-5-(1,2,4-triazol-4-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.728923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8551426
• LogD (pH = 7.4): 0.8552973
• Log P: 0.8553189
• 摩尔折射率: 117.0259 cm^3
• 极化性: 39.003803 Å^3
• 极化表面积: 98.31 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: 1
• Log P: 0.7
• LOG S: -2.59
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 4