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

• ChemBase编号: 498801
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(nc(on1)c1c(SC)cccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CSc1ccccc1c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H18N4OS/c1-11-16(13-7-8-19-9-12(13)10-20-11)17-21-18(23-22-17)14-5-3-4-6-15(14)24-2/h3-6,10,19H,7-9H2,1-2H3
• InChIKey: HELAKCZOEMFCML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27443475
• LogD (pH = 7.4): 1.8347192
• Log P: 3.3807778
• 摩尔折射率: 118.9379 cm^3
• 极化性: 38.0043 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.83
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3