2-[(5-acetylthiophen-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 447962
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1cc(sc1)C(=O)C
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H18N2O2S/c1-11(20)16-6-12(10-22-16)8-19-9-14-5-3-2-4-13(14)7-15(19)17(18)21/h2-6,10,15H,7-9H2,1H3,(H2,18,21)
• InChIKey: SYXSVSHDWLKLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-acetylthiophen-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[(5-acetylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(5-acetyl-3-thienyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.828952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8356714
• LogD (pH = 7.4): 2.0294054
• Log P: 2.03253
• 摩尔折射率: 87.4677 cm^3
• 极化性: 33.53251 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.34
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4