2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 608536
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)Cn1c(nc2c1cccc2)C1CC1)C)C
• InChI: InChI=1S/C20H25N5O2/c1-12(2)10-17-23-20(27-24-17)13(3)21-18(26)11-25-16-7-5-4-6-15(16)22-19(25)14-8-9-14/h4-7,12-14H,8-11H2,1-3H3,(H,21,26)
• InChIKey: XYYXDFYXIJEULT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.268789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.102079
• LogD (pH = 7.4): 3.5421193
• Log P: 3.552624
• 摩尔折射率: 101.9591 cm^3
• 极化性: 39.92028 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 2.98
• LOG S: -4.42
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7