1-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 864073
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: C1(=O)NC(C(=O)NCCSc2ncccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCSc1ccccn1
• InChI: InChI=1S/C17H17N3O2S/c21-16-13-6-2-1-5-12(13)11-14(20-16)17(22)19-9-10-23-15-7-3-4-8-18-15/h1-8,14H,9-11H2,(H,19,22)(H,20,21)
• InChIKey: KCMJWRHRWYJZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 1-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: 1-oxo-N-[2-(pyridin-2-ylthio)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.497797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7375902
• LogD (pH = 7.4): 1.7411163
• Log P: 1.7411615
• 摩尔折射率: 91.0992 cm^3
• 极化性: 34.605938 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 0.74
• LOG S: -2.22
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5