2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(propan-2-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 633765
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(noc1C)CN(C(=O)c1cc2nc([nH]c2cc1)C)C(C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1ccc2c(c1)nc([nH]2)C)C(C)C
• InChI: InChI=1S/C16H19N5O2/c1-9(2)21(8-15-19-11(4)23-20-15)16(22)12-5-6-13-14(7-12)18-10(3)17-13/h5-7,9H,8H2,1-4H3,(H,17,18)
• InChIKey: QKUGKMNIEXMENF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1985235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4614491
• LogD (pH = 7.4): 1.7363892
• Log P: 1.7414756
• 摩尔折射率: 86.6285 cm^3
• 极化性: 33.07845 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.78
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4