2-(1H-1,3-benzodiazol-1-yl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

• ChemBase编号: 395833
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(cnc2c1cccc2)C(C(=O)N(Cc1nc(on1)CCC)CC)C
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)C(n1cnc2c1cccc2)C)CC
• InChI: InChI=1S/C18H23N5O2/c1-4-8-17-20-16(21-25-17)11-22(5-2)18(24)13(3)23-12-19-14-9-6-7-10-15(14)23/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3
• InChIKey: ZIEFQZSRXXHXNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.604166
• LogD (pH = 7.4): 2.871784
• Log P: 2.8770006
• 摩尔折射率: 95.2159 cm^3
• 极化性: 37.04626 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.52
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7