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

• ChemBase编号: 26698
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)NCc1occc1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)NCc1ccco1)N
• InChI: InChI=1S/C15H18N2O2S/c1-9-4-5-11-12(7-9)20-14(16)13(11)15(18)17-8-10-3-2-6-19-10/h2-3,6,9H,4-5,7-8,16H2,1H3,(H,17,18)
• InChIKey: JRKAOXFJRBMVPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-N-(2-furylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD03422696
• PubChem SID: 160990005
• PubChem CID: 4508145

理论计算性质

• Acid pKa: 15.601612
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4715037
• LogD (pH = 7.4): 3.4715066
• Log P: 3.4715066
• 摩尔折射率: 79.9716 cm^3
• 极化性: 29.605253 Å^3
• 极化表面积: 68.26 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