2-amino-N-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26544
• 分子式: C16H17ClN2OS
• 平均质量: 320.83698
• 单一同位素质量: 320.07501185
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)Nc1ccc(cc1)Cl)N
• InChI: InChI=1S/C16H17ClN2OS/c1-9-2-7-12-13(8-9)21-15(18)14(12)16(20)19-11-5-3-10(17)4-6-11/h3-6,9H,2,7-8,18H2,1H3,(H,19,20)
• InChIKey: XUAYVVKGMFDGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-N-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD01176994
• PubChem SID: 160989851
• PubChem CID: 3119674

理论计算性质

• Acid pKa: 11.420706
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.3083982
• LogD (pH = 7.4): 5.3083606
• Log P: 5.3084
• 摩尔折射率: 89.3313 cm^3
• 极化性: 32.931065 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false