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

• ChemBase编号: 367028
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(onc(c1)C)C1N(Cc2ccc(C(=O)Nc3nccs3)cc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ccc(cc1)C(=O)Nc1nccs1
• InChI: InChI=1S/C19H20N4O2S/c1-13-11-17(25-22-13)16-3-2-9-23(16)12-14-4-6-15(7-5-14)18(24)21-19-20-8-10-26-19/h4-8,10-11,16H,2-3,9,12H2,1H3,(H,20,21,24)
• InChIKey: MNQSXFSCAOOGIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.177262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5461802
• LogD (pH = 7.4): 2.3026128
• Log P: 2.9555244
• 摩尔折射率: 102.5507 cm^3
• 极化性: 38.08134 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.1
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5