N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 409268
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nnc(o1)C)C(=O)NCCCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: Cc1nnc(o1)C(=O)NCCCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C16H19N5O2/c1-9-6-7-12-14(10(9)2)19-13(18-12)5-4-8-17-15(22)16-21-20-11(3)23-16/h6-7H,4-5,8H2,1-3H3,(H,17,22)(H,18,19)
• InChIKey: ZBKYYMAYTFFTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.901031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50207126
• LogD (pH = 7.4): 1.1436975
• Log P: 1.166026
• 摩尔折射率: 87.2635 cm^3
• 极化性: 33.01603 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 1.96
• LOG S: -3.15
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5