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

• ChemBase编号: 392800
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(nc(c2c(ccnc2)C)on1)c1c2c(CN(C(=O)C3CCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1cnccc1C)C)C1CCC1
• InChI: InChI=1S/C22H23N5O2/c1-13-6-8-23-11-18(13)21-25-20(26-29-21)19-14(2)24-10-16-12-27(9-7-17(16)19)22(28)15-4-3-5-15/h6,8,10-11,15H,3-5,7,9,12H2,1-2H3
• InChIKey: VBNPXKFOSWZCIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-6-methyl-5-[5-(4-methylpyridin-3-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-(4-methylpyridin-3-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(cyclobutylcarbonyl)-6-methyl-5-[5-(4-methyl-3-pyridinyl)-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): 2.7797945
• LogD (pH = 7.4): 2.8448296
• Log P: 2.8457007
• 摩尔折射率: 130.6294 cm^3
• 极化性: 42.213783 Å^3
• 极化表面积: 85.01 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: 0.68
• LOG S: -2.62
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3