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

• ChemBase编号: 732610
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(=O)n(c(cc1)C(C)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)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C19H25N3O4/c1-11(2)17-6-5-15(19(24)22(17)4)18(23)20-16-10-25-9-13(16)8-14-7-12(3)21-26-14/h5-7,11,13,16H,8-10H2,1-4H3,(H,20,23)/t13-,16+/m1/s1
• InChIKey: UEECUVFCPAHWSI-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxopyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-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: 13.388712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5530085
• LogD (pH = 7.4): 0.55301374
• Log P: 0.5530142
• 摩尔折射率: 99.3374 cm^3
• 极化性: 36.911957 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.35
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5