N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 586467
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)Cc2cnccc2)nnsc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1nnsc1)Cc1cccnc1
• InChI: InChI=1S/C17H16N4O2S/c1-23-16-7-3-2-6-14(16)11-21(10-13-5-4-8-18-9-13)17(22)15-12-24-20-19-15/h2-9,12H,10-11H2,1H3
• InChIKey: SKBGWQVCAFHRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide
• 别名: N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.247178
• LogD (pH = 7.4): 2.3184195
• Log P: 2.3194287
• 摩尔折射率: 92.3873 cm^3
• 极化性: 34.61871 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.18
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6