5-chloro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 572687
• 分子式: C16H13ClN2O2S
• 平均质量: 332.80462
• 单一同位素质量: 332.03862635
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H13ClN2O2S/c1-19(16(20)14-7-8-15(17)22-14)10-12-9-13(18-21-12)11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: AIBNPVNMPWUZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]thiophene-2-carboxamide
• 别名: 5-chloro-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9962552
• LogD (pH = 7.4): 3.9962556
• Log P: 3.9962556
• 摩尔折射率: 86.4807 cm^3
• 极化性: 33.975876 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.05
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4