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

• ChemBase编号: 549060
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(noc(c1)C)C1N(Cc2cc(C(=O)Nc3nccs3)ccc2)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1cccc(c1)C(=O)Nc1nccs1
• InChI: InChI=1S/C19H20N4O2S/c1-13-10-16(22-25-13)17-6-3-8-23(17)12-14-4-2-5-15(11-14)18(24)21-19-20-7-9-26-19/h2,4-5,7,9-11,17H,3,6,8,12H2,1H3,(H,20,21,24)
• InChIKey: IXQKBILBJWMGDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0451896
• LogD (pH = 7.4): 3.2455306
• Log P: 3.3373756
• 摩尔折射率: 102.7843 cm^3
• 极化性: 38.083683 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