N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 378602
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CCc1nnc(o1)CCCCc1ccccc1)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C26H31N5O2/c1-3-20(26-28-21-14-13-18(2)17-22(21)29-26)27-23(32)15-16-25-31-30-24(33-25)12-8-7-11-19-9-5-4-6-10-19/h4-6,9-10,13-14,17,20H,3,7-8,11-12,15-16H2,1-2H3,(H,27,32)(H,28,29)
• InChIKey: CNBKZKUSOMDCMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.63493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.05714
• LogD (pH = 7.4): 4.2948656
• Log P: 4.2990627
• 摩尔折射率: 128.9113 cm^3
• 极化性: 50.171955 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.15
• LOG S: -7.23
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 10