2-(dimethyl-1,2-oxazol-4-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 832981
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(C2N(C(=O)Nc3cc(c4nc(sc4)C)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)NC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H22N4O2S/c1-12-19(13(2)26-23-12)18-8-5-9-24(18)20(25)22-16-7-4-6-15(10-16)17-11-27-14(3)21-17/h4,6-7,10-11,18H,5,8-9H2,1-3H3,(H,22,25)
• InChIKey: XDGPBZVPRMRTRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0247042
• LogD (pH = 7.4): 3.0252035
• Log P: 3.0252106
• 摩尔折射率: 106.8114 cm^3
• 极化性: 40.720486 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.99
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3