2-amino-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26585
• 分子式: C16H15F3N2OS
• 平均质量: 340.3633096
• 单一同位素质量: 340.08571877
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2OS/c17-16(18,19)9-4-3-5-10(8-9)21-15(22)13-11-6-1-2-7-12(11)23-14(13)20/h3-5,8H,1-2,6-7,20H2,(H,21,22)
• InChIKey: YLRLNZTZOLTXIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422623
• PubChem SID: 160989892
• PubChem CID: 4426588

理论计算性质

• Acid pKa: 11.097712
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.295182
• LogD (pH = 7.4): 5.295102
• Log P: 5.2951846
• 摩尔折射率: 85.9516 cm^3
• 极化性: 30.359898 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 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