5-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 446472
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: n1c(c(oc1c1sccc1)C)CN1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1ccc(s1)C(=O)N)c1cccs1
• InChI: InChI=1S/C18H19N3O2S2/c1-11-12(20-18(23-11)16-5-3-9-24-16)10-21-8-2-4-13(21)14-6-7-15(25-14)17(19)22/h3,5-7,9,13H,2,4,8,10H2,1H3,(H2,19,22)
• InChIKey: HNSXSTLBBUZEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.621521
• LogD (pH = 7.4): 2.908585
• Log P: 3.0254843
• 摩尔折射率: 109.5053 cm^3
• 极化性: 38.152035 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.33
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5