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

• ChemBase编号: 402500
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ncccc2)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N(Cc1onc(n1)c1ccccn1)C)C
• InChI: InChI=1S/C15H15N5O3S/c1-9-12(24-15(17-9)22-3)14(21)20(2)8-11-18-13(19-23-11)10-6-4-5-7-16-10/h4-7H,8H2,1-3H3
• InChIKey: GVCNFWPVRRFONJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8936292
• LogD (pH = 7.4): 1.8936293
• Log P: 1.8936293
• 摩尔折射率: 97.8882 cm^3
• 极化性: 33.137188 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.23
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 5