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

• ChemBase编号: 792841
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N(Cc1onc(c1)c1cccnc1)C)C
• InChI: InChI=1S/C16H16N4O3S/c1-10-14(24-16(18-10)22-3)15(21)20(2)9-12-7-13(19-23-12)11-5-4-6-17-8-11/h4-8H,9H2,1-3H3
• InChIKey: IYBWPAOPLBWTSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5288277
• LogD (pH = 7.4): 1.544636
• Log P: 1.5448422
• 摩尔折射率: 88.9897 cm^3
• 极化性: 34.60345 Å^3
• 极化表面积: 81.35 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: -0.17
• LOG S: -2.88
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5