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

• ChemBase编号: 450699
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(on1)COc1c(nc(cc1)C)CC)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CCc1nc(C)ccc1OCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H23N5O2/c1-4-16-17(6-5-12(2)23-16)26-11-18-24-20(25-27-18)19-13(3)22-10-14-9-21-8-7-15(14)19/h5-6,10,21H,4,7-9,11H2,1-3H3
• InChIKey: QMCBAOISBXJMFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-(5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1,2,4-oxadiazol-3-yl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-(5-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]methyl}-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5416182
• LogD (pH = 7.4): 0.6215229
• Log P: 2.1846502
• 摩尔折射率: 113.1332 cm^3
• 极化性: 39.41118 Å^3
• 极化表面积: 85.96 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: 7
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.62
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5