3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

• ChemBase编号: 613052
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(C2N(Cc3cc(C(=O)Nc4nnn(c4)C)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cn1nnc(c1)NC(=O)c1cccc(c1)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H24N6O2/c1-13-19(14(2)28-23-13)17-8-5-9-26(17)11-15-6-4-7-16(10-15)20(27)21-18-12-25(3)24-22-18/h4,6-7,10,12,17H,5,8-9,11H2,1-3H3,(H,21,27)
• InChIKey: CCONRQBETPGOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide
• IUPAC传统名: 3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-N-(1-methyl-1,2,3-triazol-4-yl)benzamide
• 别名: 3-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.964158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24069391
• LogD (pH = 7.4): 1.9751381
• Log P: 2.5334837
• 摩尔折射率: 120.7151 cm^3
• 极化性: 39.756725 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.45
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5