1-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 527100
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c1(nc(on1)CN1C(=O)NC(=O)C1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C1NC(=O)N(C1)Cc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H16N6O3/c1-8-13(10-2-3-16-4-9(10)5-17-8)14-19-12(24-20-14)7-21-6-11(22)18-15(21)23/h5,16H,2-4,6-7H2,1H3,(H,18,22,23)
• InChIKey: OYCOWUMIVIAHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• 别名: 1-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.701379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5682056
• LogD (pH = 7.4): -2.0101168
• Log P: -0.8262368
• 摩尔折射率: 94.9018 cm^3
• 极化性: 31.97183 Å^3
• 极化表面积: 113.25 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: 7
• 质子供体: 2
• Log P: -1.54
• LOG S: -1.59
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 3