2-ethyl-1,6-dimethyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydropyridin-4-one

• ChemBase编号: 589573
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)c(n(c(cc1=O)C)C)CC
• Canonical SMILES: CCc1c(c2onc(n2)c2c(C)ncc3c2CCNC3)c(=O)cc(n1C)C
• InChI: InChI=1S/C20H23N5O2/c1-5-15-18(16(26)8-11(2)25(15)4)20-23-19(24-27-20)17-12(3)22-10-13-9-21-7-6-14(13)17/h8,10,21H,5-7,9H2,1-4H3
• InChIKey: CNVAWVQAWWAUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1,6-dimethyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1,6-dimethyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-4-one
• 别名: 2-ethyl-1,6-dimethyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6123422
• LogD (pH = 7.4): 0.9948378
• Log P: 2.4450784
• 摩尔折射率: 118.022 cm^3
• 极化性: 39.471977 Å^3
• 极化表面积: 84.15 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: 1
• Log P: -0.51
• LOG S: -0.42
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3