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

• ChemBase编号: 26556
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1cc(ccc1)C
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)Nc1cccc(c1)C)N
• InChI: InChI=1S/C17H20N2OS/c1-10-4-3-5-12(8-10)19-17(20)15-13-7-6-11(2)9-14(13)21-16(15)18/h3-5,8,11H,6-7,9,18H2,1-2H3,(H,19,20)
• InChIKey: CFBPXYBBEPZISZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01176996
• PubChem SID: 160989863
• PubChem CID: 2860010

理论计算性质

• Acid pKa: 12.113542
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.2177753
• LogD (pH = 7.4): 5.2177687
• Log P: 5.217777
• 摩尔折射率: 89.5677 cm^3
• 极化性: 32.81323 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false