N-{2-[2-(phenylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide

• ChemBase编号: 335718
• 分子式: C23H21N3O2S
• 平均质量: 403.49674
• 单一同位素质量: 403.13544793
• SMILES: N1(C(=O)CSc2ccccc2)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)CSc1ccccc1
• InChI: InChI=1S/C23H21N3O2S/c27-22(16-29-21-4-2-1-3-5-21)26-13-10-17-6-7-20(14-19(17)15-26)25-23(28)18-8-11-24-12-9-18/h1-9,11-12,14H,10,13,15-16H2,(H,25,28)
• InChIKey: NXPXFUCJXXOUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(phenylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[2-(phenylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-4-carboxamide
• 别名: N-{2-[2-(phenylthio)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.214954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0468585
• LogD (pH = 7.4): 3.0470922
• Log P: 3.0470958
• 摩尔折射率: 117.9635 cm^3
• 极化性: 44.36049 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.11
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5