5-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-N-propylthiophene-2-carboxamide

• ChemBase编号: 676890
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: n1c(occ1CN1C(c2sc(C(=O)NCCC)cc2)CCC1)c1ccccc1
• Canonical SMILES: CCCNC(=O)c1ccc(s1)C1CCCN1Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2S/c1-2-12-23-21(26)20-11-10-19(28-20)18-9-6-13-25(18)14-17-15-27-22(24-17)16-7-4-3-5-8-16/h3-5,7-8,10-11,15,18H,2,6,9,12-14H2,1H3,(H,23,26)
• InChIKey: YTVDILDTAFBRJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.741453
• LogD (pH = 7.4): 4.033297
• Log P: 4.151781
• 摩尔折射率: 121.635 cm^3
• 极化性: 43.20343 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.29
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7