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

• ChemBase编号: 596404
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(noc1CCC)CN(C(=O)CCn1cnc2c1cccc2)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CCn1cnc2c1cccc2)CC
• InChI: InChI=1S/C18H23N5O2/c1-3-7-17-20-16(21-25-17)12-22(4-2)18(24)10-11-23-13-19-14-8-5-6-9-15(14)23/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3
• InChIKey: MBKULIQEXHUZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
• 别名: 3-(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): 2.2293947
• LogD (pH = 7.4): 2.5368345
• Log P: 2.5432851
• 摩尔折射率: 95.4214 cm^3
• 极化性: 37.046722 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.4
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8