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

• ChemBase编号: 771810
• 分子式: C16H18ClN3O3S
• 平均质量: 367.85042
• 单一同位素质量: 367.07574013
• SMILES: N1(C(c2sc(C(=O)NC)cc2)CCC1)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H18ClN3O3S/c1-18-16(22)13-6-5-12(24-13)11-3-2-8-20(11)15(21)7-4-10-9-14(17)19-23-10/h5-6,9,11H,2-4,7-8H2,1H3,(H,18,22)
• InChIKey: UQJCQXWNOVVQEL-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-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-{1-[3-(3-chloro-5-isoxazolyl)propanoyl]-2-pyrrolidinyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.843265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9585079
• LogD (pH = 7.4): 1.9585079
• Log P: 1.958508
• 摩尔折射率: 93.3947 cm^3
• 极化性: 34.73128 Å^3
• 极化表面积: 75.44 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: 0.48
• LOG S: -2.29
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5