N-(5-methyl-1,2-oxazol-3-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 597458
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c1(nc(C(=O)Nc2noc(c2)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1onc(c1)NC(=O)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H16N6O3/c1-8-5-12(21-24-8)19-15(23)16-20-14(22-25-16)13-9(2)18-7-10-6-17-4-3-11(10)13/h5,7,17H,3-4,6H2,1-2H3,(H,19,21,23)
• InChIKey: XFYLIPVUKDITPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole-5-carboxamide
• 别名: N-(5-methyl-3-isoxazolyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.738651
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3859997
• LogD (pH = 7.4): -0.3096025
• Log P: -0.23567665
• 摩尔折射率: 102.9933 cm^3
• 极化性: 33.28678 Å^3
• 极化表面积: 118.97 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: 8
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.92
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 3