5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(oxane-4-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 747242
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc(on1)C1CC1)c1c2c(CN(C(=O)C3CCOCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)C1CC1)C)C1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c1-12-17(18-22-19(27-23-18)13-2-3-13)16-4-7-24(11-15(16)10-21-12)20(25)14-5-8-26-9-6-14/h10,13-14H,2-9,11H2,1H3
• InChIKey: JVOGAYDRYUIWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(oxane-4-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(oxane-4-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(tetrahydro-2H-pyran-4-ylcarbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5968504
• LogD (pH = 7.4): 1.62003
• Log P: 1.6203341
• 摩尔折射率: 111.2339 cm^3
• 极化性: 38.34214 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.54
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 3