5-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]pyrrolidin-2-yl}-N-ethylthiophene-2-carboxamide

• ChemBase编号: 381005
• 分子式: C17H20ClN3O3S
• 平均质量: 381.877
• 单一同位素质量: 381.0913902
• SMILES: N1(C(c2sc(C(=O)NCC)cc2)CCC1)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O3S/c1-2-19-17(23)14-7-6-13(25-14)12-4-3-9-21(12)16(22)8-5-11-10-15(18)20-24-11/h6-7,10,12H,2-5,8-9H2,1H3,(H,19,23)
• InChIKey: OEULMNBKHNWKPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.955977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.315316
• LogD (pH = 7.4): 2.315316
• Log P: 2.315316
• 摩尔折射率: 98.1433 cm^3
• 极化性: 36.55493 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.85
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6