N-[3-(cyclohexylsulfanyl)propyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 837281
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C1(=O)NC(C(=O)NCCCSC2CCCCC2)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCCSC1CCCCC1
• InChI: InChI=1S/C19H26N2O2S/c22-18-16-10-5-4-7-14(16)13-17(21-18)19(23)20-11-6-12-24-15-8-2-1-3-9-15/h4-5,7,10,15,17H,1-3,6,8-9,11-13H2,(H,20,23)(H,21,22)
• InChIKey: ABUMAYSPLJKCAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-[3-(cyclohexylthio)propyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.700415
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7940745
• LogD (pH = 7.4): 2.7940745
• Log P: 2.7940748
• 摩尔折射率: 98.8414 cm^3
• 极化性: 38.06896 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.64
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6