2-cyclobutanecarbonyl-6-methyl-5-[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 692672
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(nc(on1)c1sccc1)c1c2c(CN(C(=O)C3CCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1cccs1)C)C1CCC1
• InChI: InChI=1S/C20H20N4O2S/c1-12-17(18-22-19(26-23-18)16-6-3-9-27-16)15-7-8-24(11-14(15)10-21-12)20(25)13-4-2-5-13/h3,6,9-10,13H,2,4-5,7-8,11H2,1H3
• InChIKey: HQVUEYRWKBKMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-6-methyl-5-[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-cyclobutanecarbonyl-6-methyl-5-[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(cyclobutylcarbonyl)-6-methyl-5-[5-(2-thienyl)-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: 0
• LogD (pH = 5.5): 3.1959777
• LogD (pH = 7.4): 3.2189898
• Log P: 3.2192917
• 摩尔折射率: 124.635 cm^3
• 极化性: 40.03171 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.79
• LOG S: -3.5
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3