2-amino-N-benzyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26610
• 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)NCc1ccccc1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)NCc1ccccc1)N
• InChI: InChI=1S/C17H20N2OS/c1-11-7-8-13-14(9-11)21-16(18)15(13)17(20)19-10-12-5-3-2-4-6-12/h2-6,11H,7-10,18H2,1H3,(H,19,20)
• InChIKey: NOEZCXXBPYBIQW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422660
• PubChem SID: 160989917
• PubChem CID: 4508298

理论计算性质

• Acid pKa: 15.806
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.411258
• LogD (pH = 7.4): 4.41126
• Log P: 4.41126
• 摩尔折射率: 87.5807 cm^3
• 极化性: 32.702435 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