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

• ChemBase编号: 662528
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(cnc2c1cccc2)C(C(=O)N(Cc1nc(no1)CC)CC)C
• Canonical SMILES: CCN(C(=O)C(n1cnc2c1cccc2)C)Cc1onc(n1)CC
• InChI: InChI=1S/C17H21N5O2/c1-4-15-19-16(24-20-15)10-21(5-2)17(23)12(3)22-11-18-13-8-6-7-9-14(13)22/h6-9,11-12H,4-5,10H2,1-3H3
• InChIKey: GLKPBFUDVIHNIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1839268
• LogD (pH = 7.4): 2.4515448
• Log P: 2.4567614
• 摩尔折射率: 90.6149 cm^3
• 极化性: 35.206074 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.97
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6