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

• ChemBase编号: 697338
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)cscc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccsc1)C
• InChI: InChI=1S/C17H20N2OS/c1-18-10-14-6-4-3-5-13(14)9-16(18)11-19(2)17(20)15-7-8-21-12-15/h3-8,12,16H,9-11H2,1-2H3
• InChIKey: RVCYGRDWXYQEMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8293124
• LogD (pH = 7.4): 2.4958193
• Log P: 2.8944535
• 摩尔折射率: 87.6471 cm^3
• 极化性: 33.256424 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.48
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3