3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-N-(4-methylpyridin-2-yl)propanamide

• ChemBase编号: 392558
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(on1)CCC(=O)Nc1nccc(c1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Nc1nccc(c1)C)CCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H22N6O2/c1-12-5-8-22-16(9-12)24-17(27)3-4-18-25-20(26-28-18)19-13(2)23-11-14-10-21-7-6-15(14)19/h5,8-9,11,21H,3-4,6-7,10H2,1-2H3,(H,22,24,27)
• InChIKey: GJBZXYDEUPWXLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-N-(4-methylpyridin-2-yl)propanamide
• IUPAC传统名: 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-N-(4-methylpyridin-2-yl)propanamide
• 别名: N-(4-methyl-2-pyridinyl)-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.095938
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1318686
• LogD (pH = 7.4): 0.51048976
• Log P: 2.05766
• 摩尔折射率: 117.8865 cm^3
• 极化性: 40.01829 Å^3
• 极化表面积: 105.83 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.44
• 极化表面积: 105.83 Å^2