1-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 316016
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: n1c(noc1CNC(=O)c1cc2ncn(c2cc1)C)Cc1sccc1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H15N5O2S/c1-22-10-19-13-7-11(4-5-14(13)22)17(23)18-9-16-20-15(21-24-16)8-12-3-2-6-25-12/h2-7,10H,8-9H2,1H3,(H,18,23)
• InChIKey: KRZIYWGWKHTQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.162236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3862135
• LogD (pH = 7.4): 2.4595063
• Log P: 2.4605455
• 摩尔折射率: 94.6322 cm^3
• 极化性: 35.817036 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.83
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5