N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 438319
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(NC(=O)c2ccc(CN3C(c4nonc4C)CCC3)cc2)c(onc1C)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1c1nonc1C)Nc1c(C)onc1C
• InChI: InChI=1S/C20H23N5O3/c1-12-18(14(3)27-22-12)21-20(26)16-8-6-15(7-9-16)11-25-10-4-5-17(25)19-13(2)23-28-24-19/h6-9,17H,4-5,10-11H2,1-3H3,(H,21,26)
• InChIKey: QRZQDAQKIZPJRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.780322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24663322
• LogD (pH = 7.4): 1.6714451
• Log P: 1.8459185
• 摩尔折射率: 107.6562 cm^3
• 极化性: 38.9607 Å^3
• 极化表面积: 97.29 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: 7
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.95
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 5