2-amino-6-ethyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26617
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)NCc1ccc(cc1)C)N
• InChI: InChI=1S/C19H24N2OS/c1-3-13-8-9-15-16(10-13)23-18(20)17(15)19(22)21-11-14-6-4-12(2)5-7-14/h4-7,13H,3,8-11,20H2,1-2H3,(H,21,22)
• InChIKey: QBNAEWMEEBSABJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422667
• PubChem SID: 160989924
• PubChem CID: 17379209

理论计算性质

• Acid pKa: 15.821511
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.3692484
• LogD (pH = 7.4): 5.36925
• Log P: 5.36925
• 摩尔折射率: 97.2229 cm^3
• 极化性: 36.30738 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 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