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

• ChemBase编号: 484038
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nc(on1)C(C)C)c1c2c(CN(C(=O)c3occc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C(C)C)CCN(C2)C(=O)c1ccco1
• InChI: InChI=1S/C19H20N4O3/c1-11(2)18-21-17(22-26-18)16-12(3)20-9-13-10-23(7-6-14(13)16)19(24)15-5-4-8-25-15/h4-5,8-9,11H,6-7,10H2,1-3H3
• InChIKey: LHSMBUQBBIKDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-carbonyl)-6-methyl-5-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(furan-2-carbonyl)-5-(5-isopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(2-furoyl)-5-(5-isopropyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5482607
• LogD (pH = 7.4): 2.5714378
• Log P: 2.571742
• 摩尔折射率: 107.3468 cm^3
• 极化性: 36.15246 Å^3
• 极化表面积: 85.26 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: 1.7
• LOG S: -3.22
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3