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

• ChemBase编号: 819721
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)NCCc1nc(no1)C(C)C)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)NCCc1onc(n1)C(C)C)C)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-5-8-17-22-15-9-6-7-10-16(15)25(17)14(4)20(26)21-12-11-18-23-19(13(2)3)24-27-18/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3,(H,21,26)
• InChIKey: OJUFWRLYQDFLDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.014655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.376203
• LogD (pH = 7.4): 3.891923
• Log P: 3.9059079
• 摩尔折射率: 103.9121 cm^3
• 极化性: 40.648273 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 2.55
• LOG S: -4.07
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8