methyl 2-amino-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

• ChemBase编号: 59523
• 分子式: C14H12Cl2N2O3S
• 平均质量: 359.22768
• 单一同位素质量: 357.99456861
• SMILES: s1c(c(c(c1C(=O)Nc1c(c(ccc1)Cl)Cl)C)C(=O)OC)N
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)C(=O)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C14H12Cl2N2O3S/c1-6-9(14(20)21-2)12(17)22-11(6)13(19)18-8-5-3-4-7(15)10(8)16/h3-5H,17H2,1-2H3,(H,18,19)
• InChIKey: RTQASEZZQLVXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• IUPAC传统名: methyl 2-amino-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• 别名: Methyl 2-amino-5-{[(2,3-dichlorophenyl)amino]-carbonyl}-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD07614837
• PubChem SID: 162064286
• PubChem CID: 17062290

理论计算性质

• Acid pKa: 9.7907915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6900487
• LogD (pH = 7.4): 4.6883955
• Log P: 4.6900697
• 摩尔折射率: 89.0178 cm^3
• 极化性: 32.892036 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false