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

• ChemBase编号: 378611
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C18H17N5O3S/c24-6-5-23-11-20-14-8-12(3-4-15(14)23)18(25)19-10-16-21-17(26-22-16)9-13-2-1-7-27-13/h1-4,7-8,11,24H,5-6,9-10H2,(H,19,25)
• InChIKey: MKKDFFKGIKQTDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.303078 Å^3
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.195195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7008206
• LogD (pH = 7.4): 1.7676618
• Log P: 1.7686005
• 摩尔折射率: 100.9245 cm^3

Provided by Chembridge

• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.69