N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 319838
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(C(=O)CCc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)c1ccccc1)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C22H23N5O2/c1-14-11-17-18(12-15(14)2)24-19(23-17)13-27(3)21(28)10-9-20-25-26-22(29-20)16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,24)
• InChIKey: WTBZHZWRHZBHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.949429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3026948
• LogD (pH = 7.4): 2.6706557
• Log P: 2.6785333
• 摩尔折射率: 121.9673 cm^3
• 极化性: 43.56821 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.7
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6