2-amino-N-(furan-2-ylmethyl)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26723
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)NCc1occc1
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)NCc1ccco1)N)(C)C
• InChI: InChI=1S/C19H26N2O2S/c1-4-19(2,3)12-7-8-14-15(10-12)24-17(20)16(14)18(22)21-11-13-6-5-9-23-13/h5-6,9,12H,4,7-8,10-11,20H2,1-3H3,(H,21,22)
• InChIKey: WFGHWOHVQMGWHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(furan-2-ylmethyl)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-(furan-2-ylmethyl)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-6-(1,1-dimethylpropyl)-N-(2-furylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD03946151
• PubChem SID: 160990030
• PubChem CID: 4467267

理论计算性质

• Acid pKa: 15.599978
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.947707
• LogD (pH = 7.4): 4.94771
• Log P: 4.94771
• 摩尔折射率: 98.1973 cm^3
• 极化性: 36.94658 Å^3
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 5
• 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