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

• ChemBase编号: 26615
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C17H20N2OS/c1-11-6-8-12(9-7-11)10-19-17(20)15-13-4-2-3-5-14(13)21-16(15)18/h6-9H,2-5,10,18H2,1H3,(H,19,20)
• InChIKey: LPPWQTQSYLINKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422665
• PubChem SID: 160989922
• PubChem CID: 17379206

理论计算性质

• Acid pKa: 15.828556
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.6376605
• LogD (pH = 7.4): 4.6376624
• Log P: 4.6376624
• 摩尔折射率: 88.0733 cm^3
• 极化性: 32.625484 Å^3
• 极化表面积: 55.12 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