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

• ChemBase编号: 231417
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)NCC1CCCO1
• InChI: InChI=1S/C14H20N2O2S/c15-13-12(10-5-1-2-6-11(10)19-13)14(17)16-8-9-4-3-7-18-9/h9H,1-8,15H2,(H,16,17)
• InChIKey: OEAOOABYDFTFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide

登记号

• MDL号: MFCD02301061
• PubChem SID: 164287327
• PubChem CID: 4464466

理论计算性质

• Acid pKa: 15.80746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8183563
• LogD (pH = 7.4): 2.8183568
• Log P: 2.8183568
• 摩尔折射率: 76.6742 cm^3
• 极化性: 28.644228 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 96 - 98°C
• 疏水性(logP): 2.641

产品相关信息

• 纯度: 95%