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

• ChemBase编号: 344014
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nc(no1)C)C1N(Cc2cc(C(=O)Nc3c(onc3C)C)ccc2)CCC1
• Canonical SMILES: Cc1noc(n1)C1CCCN1Cc1cccc(c1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C20H23N5O3/c1-12-18(13(2)27-23-12)22-19(26)16-7-4-6-15(10-16)11-25-9-5-8-17(25)20-21-14(3)24-28-20/h4,6-7,10,17H,5,8-9,11H2,1-3H3,(H,22,26)
• InChIKey: KNUOWMXQFKUJBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.756182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.537918
• LogD (pH = 7.4): 2.5103862
• Log P: 2.5598314
• 摩尔折射率: 107.7838 cm^3
• 极化性: 38.95668 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: 0.59
• LOG S: -2.48
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 5