2-amino-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26540
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)Nc1ccccc1
• InChI: InChI=1S/C19H24N2OS/c1-19(2,3)12-9-10-14-15(11-12)23-17(20)16(14)18(22)21-13-7-5-4-6-8-13/h4-8,12H,9-11,20H2,1-3H3,(H,21,22)
• InChIKey: VDWDLECHMZLDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD03422592
• PubChem SID: 160989847
• PubChem CID: 3305528

理论计算性质

• Acid pKa: 11.843155
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.7359886
• LogD (pH = 7.4): 5.7359753
• Log P: 5.73599
• 摩尔折射率: 98.1512 cm^3
• 极化性: 36.573658 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