2-amino-N-cyclohexyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26593
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)NC1CCCCC1
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)NC1CCCCC1)N
• InChI: InChI=1S/C17H26N2OS/c1-2-11-8-9-13-14(10-11)21-16(18)15(13)17(20)19-12-6-4-3-5-7-12/h11-12H,2-10,18H2,1H3,(H,19,20)
• InChIKey: PWAWLLVCZOVEEN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422644
• PubChem SID: 160989900
• PubChem CID: 4349021

理论计算性质

• Acid pKa: 15.943966
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.9306226
• LogD (pH = 7.4): 4.930626
• Log P: 4.930626
• 摩尔折射率: 88.5833 cm^3
• 极化性: 33.435875 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: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false