2-(1H-1,3-benzodiazol-1-ylmethyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 403830
• 分子式: C17H17N7O2S
• 平均质量: 383.42758
• 单一同位素质量: 383.11644382
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)NCCSc1nncn1C
• InChI: InChI=1S/C17H17N7O2S/c1-23-11-20-22-17(23)27-7-6-18-16(25)13-9-26-15(21-13)8-24-10-19-12-4-2-3-5-14(12)24/h2-5,9-11H,6-8H2,1H3,(H,18,25)
• InChIKey: HQYSLOISSKHVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.384831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40438202
• LogD (pH = 7.4): 0.6766489
• Log P: 0.6821347
• 摩尔折射率: 102.7094 cm^3
• 极化性: 38.90015 Å^3
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.21
• LOG S: -5.12
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 7