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

• ChemBase编号: 713925
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1CNC(=O)Cc1cc2nc([nH]c2cc1)C)C1CCCCC1
• Canonical SMILES: O=C(Cc1ccc2c(c1)nc([nH]2)C)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C19H23N5O2/c1-12-21-15-8-7-13(9-16(15)22-12)10-17(25)20-11-18-23-19(24-26-18)14-5-3-2-4-6-14/h7-9,14H,2-6,10-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: FXZKXUREYQINMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.388305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0341468
• LogD (pH = 7.4): 2.767618
• Log P: 2.7980127
• 摩尔折射率: 97.818 cm^3
• 极化性: 38.07837 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.26
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5