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

• ChemBase编号: 26612
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)NCc1ccccc1
• InChI: InChI=1S/C20H26N2OS/c1-20(2,3)14-9-10-15-16(11-14)24-18(21)17(15)19(23)22-12-13-7-5-4-6-8-13/h4-8,14H,9-12,21H2,1-3H3,(H,22,23)
• InChIKey: FGLIWMCLJNZMBF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422662
• PubChem SID: 160989919
• PubChem CID: 4511671

理论计算性质

• Acid pKa: 15.804361
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.4428935
• LogD (pH = 7.4): 5.442895
• Log P: 5.442895
• 摩尔折射率: 101.2054 cm^3
• 极化性: 38.22672 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