3-(1H-1,3-benzodiazol-2-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 829903
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1c(noc1CN(C(=O)CCc1nc2c([nH]1)cccc2)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H18N6O2/c1-25(12-17-23-19(24-27-17)13-8-10-20-11-9-13)18(26)7-6-16-21-14-4-2-3-5-15(14)22-16/h2-5,8-11H,6-7,12H2,1H3,(H,21,22)
• InChIKey: CTWZXNVJEBCKAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5810698
• LogD (pH = 7.4): 1.8123978
• Log P: 1.8164203
• 摩尔折射率: 109.728 cm^3
• 极化性: 39.14235 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.36
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6