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

• ChemBase编号: 711325
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1c(onc1COC)CN(C(=O)c1cc2nc([nH]c2cc1)C)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ccc2c(c1)nc([nH]2)C)CC
• InChI: InChI=1S/C16H19N5O3/c1-4-21(8-15-19-14(9-23-3)20-24-15)16(22)11-5-6-12-13(7-11)18-10(2)17-12/h5-7H,4,8-9H2,1-3H3,(H,17,18)
• InChIKey: JLNNBTHJOCHGAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.199989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82042605
• LogD (pH = 7.4): 1.0963006
• Log P: 1.1014113
• 摩尔折射率: 88.6631 cm^3
• 极化性: 33.866966 Å^3
• 极化表面积: 97.14 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: 1
• Log P: 0.47
• LOG S: -2.0
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6