5-{5-[2-(benzylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 495745
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(nc(on1)CCSCc1ccccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCSCc1ccccc1)CCNC2
• InChI: InChI=1S/C20H22N4OS/c1-14-19(17-7-9-21-11-16(17)12-22-14)20-23-18(25-24-20)8-10-26-13-15-5-3-2-4-6-15/h2-6,12,21H,7-11,13H2,1H3
• InChIKey: HTVGEMOFUXKSCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[2-(benzylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[2-(benzylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[2-(benzylthio)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

Provided by Chembridge

• Log P: 2.42
• LOG S: -2.93
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 117.2611 cm^3
• 极化性: 40.928715 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3562009
• LogD (pH = 7.4): 1.916113
• Log P: 3.462928