N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 784999
• 分子式: C18H23N3OS2
• 平均质量: 361.52472
• 单一同位素质量: 361.12825437
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCc1nc(sc1)CSC)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H23N3OS2/c1-13(21-8-7-14-5-3-4-6-15(14)10-21)18(22)19-9-16-11-24-17(20-16)12-23-2/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,22)
• InChIKey: QINKDCJTAYCUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)propanamide

理论计算性质

JChem

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.44844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0929059
• LogD (pH = 7.4): 2.4687116
• Log P: 2.6193893
• 摩尔折射率: 101.4274 cm^3
• 极化性: 39.254997 Å^3

Provided by Chembridge

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.4