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

• ChemBase编号: 836623
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1n(cnc1)CC)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1cncn1CC
• InChI: InChI=1S/C19H25N5O/c1-4-16(19(25)21-12-14-11-20-13-23(14)6-3)24-17-10-8-7-9-15(17)22-18(24)5-2/h7-11,13,16H,4-6,12H2,1-3H3,(H,21,25)
• InChIKey: VILAOLOIFRBQIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.817194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3829896
• LogD (pH = 7.4): 2.35181
• Log P: 2.3992722
• 摩尔折射率: 97.8444 cm^3
• 极化性: 38.675186 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.26
• LOG S: -3.6
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7