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

• ChemBase编号: 378065
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCCc1ccncc1)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C20H24N4O/c1-3-17(20(25)22-14-11-15-9-12-21-13-10-15)24-18-8-6-5-7-16(18)23-19(24)4-2/h5-10,12-13,17H,3-4,11,14H2,1-2H3,(H,22,25)
• InChIKey: CWDMHHFZBRHHNK-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-(pyridin-4-yl)ethyl]butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-[2-(pyridin-4-yl)ethyl]butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-[2-(4-pyridinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.332897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.431791
• LogD (pH = 7.4): 3.0718632
• Log P: 3.0882459
• 摩尔折射率: 97.9649 cm^3
• 极化性: 39.22199 Å^3
• 极化表面积: 59.81 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: 2.95
• LOG S: -2.87
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7