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

• ChemBase编号: 26580
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1c(N)sc2c1CCC(C2)C
• InChI: InChI=1S/C17H20N2O2S/c1-10-7-8-11-14(9-10)22-16(18)15(11)17(20)19-12-5-3-4-6-13(12)21-2/h3-6,10H,7-9,18H2,1-2H3,(H,19,20)
• InChIKey: RRAQZGYEVGMRPQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01177000
• PubChem SID: 160989887
• PubChem CID: 2861246

理论计算性质

• Acid pKa: 10.997828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.54668
• LogD (pH = 7.4): 4.54658
• Log P: 4.5466843
• 摩尔折射率: 90.9897 cm^3
• 极化性: 33.576702 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false