1,4,6-trimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 380724
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C18H23N3O4/c1-10-5-12(3)21(4)18(23)16(10)17(22)19-15-9-24-8-13(15)7-14-6-11(2)20-25-14/h5-6,13,15H,7-9H2,1-4H3,(H,19,22)/t13-,15+/m1/s1
• InChIKey: NGYOPZOIIYGORF-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxopyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.266769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0911256
• LogD (pH = 7.4): -0.09112032
• Log P: -0.09111972
• 摩尔折射率: 94.6238 cm^3
• 极化性: 35.079666 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.0
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 4