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

• ChemBase编号: 723575
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)c3cc4c(OCC4)cc3)CC2)cnc1C
• Canonical SMILES: Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H20N4O3/c1-12-19(20-23-13(2)28-24-20)17-5-7-25(11-16(17)10-22-12)21(26)15-3-4-18-14(9-15)6-8-27-18/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: JKDLRQZTLYWLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-6-methyl-5-(5-methyl-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): 2.1428168
• LogD (pH = 7.4): 2.1660132
• Log P: 2.1663177
• 摩尔折射率: 115.5273 cm^3
• 极化性: 39.133762 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.61
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 2