N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase编号: 677082
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)Nn1c(=O)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H15N3O4/c1-10-7-11(2)19(15(21)8-10)17-14(20)9-18-12-5-3-4-6-13(12)23-16(18)22/h3-8H,9H2,1-2H3,(H,17,20)
• InChIKey: VCTYSZDNBDAEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.425701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7698226
• LogD (pH = 7.4): 0.7662605
• Log P: 0.7698682
• 摩尔折射率: 83.8333 cm^3
• 极化性: 31.14152 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.51
• 极化表面积: 86.24 Å^2
• 可自由旋转的化学键: 3