5-({2-[(2-chlorophenyl)formamido]ethyl}carbamoyl)thiophene-2-carboxylic acid

• ChemBase编号: 771963
• 分子式: C15H13ClN2O4S
• 平均质量: 352.79272
• 单一同位素质量: 352.02845559
• SMILES: s1c(C(=O)NCCNC(=O)c2c(Cl)cccc2)ccc1C(=O)O
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H13ClN2O4S/c16-10-4-2-1-3-9(10)13(19)17-7-8-18-14(20)11-5-6-12(23-11)15(21)22/h1-6H,7-8H2,(H,17,19)(H,18,20)(H,21,22)
• InChIKey: XTLBYLHMNDIHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[(2-chlorophenyl)formamido]ethyl}carbamoyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({2-[(2-chlorophenyl)formamido]ethyl}carbamoyl)thiophene-2-carboxylic acid
• 别名: 5-[({2-[(2-chlorobenzoyl)amino]ethyl}amino)carbonyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2939441
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.04193654
• LogD (pH = 7.4): -1.1968312
• Log P: 2.230548
• 摩尔折射率: 86.8322 cm^3
• 极化性: 32.360104 Å^3
• 极化表面积: 95.5 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: 3
• Log P: 1.78
• LOG S: -3.29
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6