N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 785358
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C20H23N3O3/c1-11-8-12(2)22-19(25)17(11)18(24)21-10-16-23-14-9-13(20(3,4)5)6-7-15(14)26-16/h6-9H,10H2,1-5H3,(H,21,24)(H,22,25)
• InChIKey: NMUADBBYMXEALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.026396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1555858
• LogD (pH = 7.4): 2.1554968
• Log P: 2.155588
• 摩尔折射率: 100.2102 cm^3
• 极化性: 38.886585 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.87
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4