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

• ChemBase编号: 538983
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(nc(on1)C1OCCC1)c1c2c(CN(C(=O)c3cocc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCCO1)CCN(C2)C(=O)c1cocc1
• InChI: InChI=1S/C20H20N4O4/c1-12-17(18-22-19(28-23-18)16-3-2-7-27-16)15-4-6-24(10-14(15)9-21-12)20(25)13-5-8-26-11-13/h5,8-9,11,16H,2-4,6-7,10H2,1H3
• InChIKey: YJOKAOGRSGADIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-3-carbonyl)-6-methyl-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(furan-3-carbonyl)-6-methyl-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(3-furoyl)-6-methyl-5-[5-(tetrahydro-2-furanyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8073436
• LogD (pH = 7.4): 1.830396
• Log P: 1.8306985
• 摩尔折射率: 112.0076 cm^3
• 极化性: 38.064186 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.35
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 3