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

• ChemBase编号: 26538
• 分子式: C16H18N2OS
• 平均质量: 286.39192
• 单一同位素质量: 286.11398421
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1ccccc1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)Nc1ccccc1)N
• InChI: InChI=1S/C16H18N2OS/c1-10-7-8-12-13(9-10)20-15(17)14(12)16(19)18-11-5-3-2-4-6-11/h2-6,10H,7-9,17H2,1H3,(H,18,19)
• InChIKey: UQWNQSQLJJGULA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01176992
• PubChem SID: 160989845
• PubChem CID: 2860030

理论计算性质

• Acid pKa: 11.843533
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.704354
• LogD (pH = 7.4): 4.7043405
• Log P: 4.7043552
• 摩尔折射率: 84.5265 cm^3
• 极化性: 31.04941 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: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false