4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide

• ChemBase编号: 758196
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nonc1C)C1N(Cc2ccc(C(=O)Nc3nccs3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1c1nonc1C)Nc1nccs1
• InChI: InChI=1S/C18H19N5O2S/c1-12-16(22-25-21-12)15-3-2-9-23(15)11-13-4-6-14(7-5-13)17(24)20-18-19-8-10-26-18/h4-8,10,15H,2-3,9,11H2,1H3,(H,19,20,24)
• InChIKey: JXWNJCZFODZLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
• 别名: 4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-N-1,3-thiazol-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.177228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89794576
• LogD (pH = 7.4): 2.3204865
• Log P: 2.4934845
• 摩尔折射率: 101.1547 cm^3
• 极化性: 37.24011 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.1
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5