N-methyl-2-(propan-2-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 388111
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1csc(n1)C(C)C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N5O2S/c1-10(2)15-18-12(9-24-15)16(22)21(3)8-13-19-14(20-23-13)11-5-4-6-17-7-11/h4-7,9-10H,8H2,1-3H3
• InChIKey: FFMMHXBZSOZDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(propan-2-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-isopropyl-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4154277
• LogD (pH = 7.4): 2.421132
• Log P: 2.4212053
• 摩尔折射率: 101.2182 cm^3
• 极化性: 34.22178 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 1.33
• LOG S: -2.84
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5