5-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidin-2-yl}-N-(2-hydroxyethyl)thiophene-2-carboxamide

• ChemBase编号: 589741
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: N1(C(c2sc(C(=O)NCCO)cc2)CCC1)C(=O)CCc1c(onc1C)C
• Canonical SMILES: OCCNC(=O)c1ccc(s1)C1CCCN1C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H25N3O4S/c1-12-14(13(2)26-21-12)5-8-18(24)22-10-3-4-15(22)16-6-7-17(27-16)19(25)20-9-11-23/h6-7,15,23H,3-5,8-11H2,1-2H3,(H,20,25)
• InChIKey: QRLOYAIVCGCZLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidin-2-yl}-N-(2-hydroxyethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidin-2-yl}-N-(2-hydroxyethyl)thiophene-2-carboxamide
• 别名: 5-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2-pyrrolidinyl}-N-(2-hydroxyethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.910789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.010968
• LogD (pH = 7.4): 1.0110211
• Log P: 1.011022
• 摩尔折射率: 103.5306 cm^3
• 极化性: 38.710945 Å^3
• 极化表面积: 95.67 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: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.32
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 7