2-(2,3-dihydro-1H-inden-1-yl)-1-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 651255
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)CC3c4c(CC3)cccc4)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C23H24N4O2/c1-14-22(23-25-15(2)29-26-23)20-9-10-27(13-18(20)12-24-14)21(28)11-17-8-7-16-5-3-4-6-19(16)17/h3-6,12,17H,7-11,13H2,1-2H3
• InChIKey: DVYMKIVMFCPLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: 2-(2,3-dihydro-1H-inden-1-ylacetyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1410398
• LogD (pH = 7.4): 3.1642406
• Log P: 3.164545
• 摩尔折射率: 122.1945 cm^3
• 极化性: 42.340286 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: 1.76
• LOG S: -3.53
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3