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

• ChemBase编号: 357132
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc(on1)CCC(=O)N(Cc1nc2c([nH]1)cccc2)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(Cc1nc2c([nH]1)cccc2)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H21N5O2/c1-14-7-3-4-8-15(14)21-24-19(28-25-21)11-12-20(27)26(2)13-18-22-16-9-5-6-10-17(16)23-18/h3-10H,11-13H2,1-2H3,(H,22,23)
• InChIKey: AQPCCAKLHBQZDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4249825
• LogD (pH = 7.4): 3.5481217
• Log P: 3.5499945
• 摩尔折射率: 116.9261 cm^3
• 极化性: 41.80475 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: 1.91
• LOG S: -3.56
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6