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

• ChemBase编号: 581161
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C16H17N5O2S/c1-3-5-13-15(24-20-18-13)16(22)21(2)10-12-8-14(19-23-12)11-6-4-7-17-9-11/h4,6-9H,3,5,10H2,1-2H3
• InChIKey: HGIOWFXTAJDGIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0772982
• LogD (pH = 7.4): 2.0931067
• Log P: 2.093313
• 摩尔折射率: 91.3707 cm^3
• 极化性: 34.898163 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.11
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6