N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 656200
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)c1noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C18H22N4O2/c1-3-7-13-12-15(21-24-13)18(23)19-11-10-17-20-14-8-5-6-9-16(14)22(17)4-2/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,19,23)
• InChIKey: YUGBQKVUEPFUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.410404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6989186
• LogD (pH = 7.4): 2.863397
• Log P: 2.8660047
• 摩尔折射率: 92.5726 cm^3
• 极化性: 35.79151 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.02
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7