7-(3-methoxypropanamido)-N-[2-(methylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 606117
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)CCOC)c2)Nc1c(SC)cccc1
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)Nc1ccccc1SC
• InChI: InChI=1S/C21H25N3O3S/c1-27-12-10-20(25)22-17-8-7-15-9-11-24(14-16(15)13-17)21(26)23-18-5-3-4-6-19(18)28-2/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: ATRBEUWBVXPROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxypropanamido)-N-[2-(methylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-(3-methoxypropanamido)-N-[2-(methylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-[(3-methoxypropanoyl)amino]-N-[2-(methylthio)phenyl]-3,4-dihydro-2(1H)-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0179431
• LogD (pH = 7.4): 3.017939
• Log P: 3.0179431
• 摩尔折射率: 116.088 cm^3
• 极化性: 43.03029 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.4213505

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -5.49
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4