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

• ChemBase编号: 752682
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C15H14N4O2S/c1-10-17-14(9-22-10)15(20)19(2)8-12-7-13(18-21-12)11-3-5-16-6-4-11/h3-7,9H,8H2,1-2H3
• InChIKey: YEMRKOSKMVEGMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2585725
• LogD (pH = 7.4): 1.2633082
• Log P: 1.263369
• 摩尔折射率: 82.7463 cm^3
• 极化性: 32.04477 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.15
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4