5-acetyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 408822
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C19H22N2O2S/c1-13(22)17-8-9-18(24-17)19(23)21(3)12-16-10-14-6-4-5-7-15(14)11-20(16)2/h4-9,16H,10-12H2,1-3H3
• InChIKey: VKXGITMRFDWTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]thiophene-2-carboxamide
• 别名: 5-acetyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.687496
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7503529
• LogD (pH = 7.4): 2.6739085
• Log P: 2.7169797
• 摩尔折射率: 97.6181 cm^3
• 极化性: 37.017094 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.28
• LOG S: -3.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4