5-[5-(butan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(oxolane-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 547454
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(on1)C(CC)C)c1c2c(CN(C(=O)C3COCC3)CC2)cnc1C
• Canonical SMILES: CCC(c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)C1COCC1)C
• InChI: InChI=1S/C20H26N4O3/c1-4-12(2)19-22-18(23-27-19)17-13(3)21-9-15-10-24(7-5-16(15)17)20(25)14-6-8-26-11-14/h9,12,14H,4-8,10-11H2,1-3H3
• InChIKey: LTGFIEWYZYFSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(butan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(oxolane-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-2-(oxolane-3-carbonyl)-5-[5-(sec-butyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-(5-sec-butyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(tetrahydro-3-furanylcarbonyl)-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): 2.2132232
• LogD (pH = 7.4): 2.236404
• Log P: 2.2367082
• 摩尔折射率: 112.8821 cm^3
• 极化性: 39.06266 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.79
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4