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

• ChemBase编号: 26597
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)NC1CCCC1
• InChI: InChI=1S/C14H20N2OS/c15-13-12(10-7-3-4-8-11(10)18-13)14(17)16-9-5-1-2-6-9/h9H,1-8,15H2,(H,16,17)
• InChIKey: QAGLYPZARQJAHK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422648
• PubChem SID: 160989904
• PubChem CID: 3312700

理论计算性质

• Acid pKa: 15.950919
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7544663
• LogD (pH = 7.4): 3.7544696
• Log P: 3.7544696
• 摩尔折射率: 74.8327 cm^3
• 极化性: 27.922956 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 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