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

• ChemBase编号: 413590
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCCc1nc[nH]c1)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H23N5O/c1-3-15(18(24)20-10-9-13-11-19-12-21-13)23-16-8-6-5-7-14(16)22-17(23)4-2/h5-8,11-12,15H,3-4,9-10H2,1-2H3,(H,19,21)(H,20,24)
• InChIKey: DIJPXGLRYLHUFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.099645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.888012
• LogD (pH = 7.4): 2.1505985
• Log P: 2.2172718
• 摩尔折射率: 92.4988 cm^3
• 极化性: 36.915222 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.34
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7