N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 860226
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1cc(c2nnc(o2)C)ccc1C
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Nc1cc(ccc1C)c1nnc(o1)C
• InChI: InChI=1S/C18H19N5O2S/c1-11-5-6-13(16-22-21-12(2)25-16)10-14(11)20-18(24)23-8-3-4-15(23)17-19-7-9-26-17/h5-7,9-10,15H,3-4,8H2,1-2H3,(H,20,24)
• InChIKey: XTGWLQONWRTATQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.181979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.04148
• LogD (pH = 7.4): 2.0416422
• Log P: 2.041645
• 摩尔折射率: 111.3345 cm^3
• 极化性: 37.463703 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.71
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3