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

• ChemBase编号: 390551
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc(on1)CCc1cc(c(cc1)C)OC)c1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1cc(CCc2onc(n2)c2c(C)ncc3c2CCNC3)ccc1C
• InChI: InChI=1S/C21H24N4O2/c1-13-4-5-15(10-18(13)26-3)6-7-19-24-21(25-27-19)20-14(2)23-12-16-11-22-9-8-17(16)20/h4-5,10,12,22H,6-9,11H2,1-3H3
• InChIKey: TUKZMLJUGJXPDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30319047
• LogD (pH = 7.4): 1.8630879
• Log P: 3.4099317
• 摩尔折射率: 116.3454 cm^3
• 极化性: 40.226795 Å^3
• 极化表面积: 73.07 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.96
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5