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

• ChemBase编号: 714996
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(CCc1nc(on1)C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C19H25N5O2/c1-5-15(19(25)23(4)12-11-17-20-13(3)26-22-17)24-16-10-8-7-9-14(16)21-18(24)6-2/h7-10,15H,5-6,11-12H2,1-4H3
• InChIKey: YYESBUUKGNDKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4848654
• LogD (pH = 7.4): 3.0141354
• Log P: 3.0288332
• 摩尔折射率: 99.5304 cm^3
• 极化性: 38.808414 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: 2.44
• LOG S: -3.88
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7