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

• ChemBase编号: 654938
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(Cc1nc(no1)C1CC1)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C20H25N5O2/c1-4-15(25-16-9-7-6-8-14(16)21-17(25)5-2)20(26)24(3)12-18-22-19(23-27-18)13-10-11-13/h6-9,13,15H,4-5,10-12H2,1-3H3
• InChIKey: ZJEUKYITZSVMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methylbutanamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-ethyl-1,3-benzodiazol-1-yl)-N-methylbutanamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-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): 3.009283
• LogD (pH = 7.4): 3.538552
• Log P: 3.5532498
• 摩尔折射率: 102.2302 cm^3
• 极化性: 39.92039 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: 2.55
• LOG S: -4.06
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7