N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 363494
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)CC)c(cc([nH]1)C)C
• Canonical SMILES: CCN(C(=O)c1[nH]c(cc1C)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C14H20N4O2/c1-5-11-16-17-12(20-11)8-18(6-2)14(19)13-9(3)7-10(4)15-13/h7,15H,5-6,8H2,1-4H3
• InChIKey: IBCGODHKOZXEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.065628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9435939
• LogD (pH = 7.4): 0.943594
• Log P: 0.94359404
• 摩尔折射率: 78.4384 cm^3
• 极化性: 28.272635 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -3.71
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3