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

• ChemBase编号: 429615
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(CCc1nc(on1)C1CC1)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C21H27N5O2/c1-4-16(26-17-9-7-6-8-15(17)22-19(26)5-2)21(27)25(3)13-12-18-23-20(28-24-18)14-10-11-14/h6-9,14,16H,4-5,10-13H2,1-3H3
• InChIKey: WBBNFMCPZDLJPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2000625
• LogD (pH = 7.4): 3.7293324
• Log P: 3.7440302
• 摩尔折射率: 106.9296 cm^3
• 极化性: 41.76213 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: 2.41
• LOG S: -4.04
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8