N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase编号: 722795
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Cn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C18H19N3O4/c1-11-8-12(2)20-17(24-3)13(11)9-19-16(22)10-21-14-6-4-5-7-15(14)25-18(21)23/h4-8H,9-10H2,1-3H3,(H,19,22)
• InChIKey: FJPVYWQHJSFGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.5058155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6522566
• LogD (pH = 7.4): 1.6784434
• Log P: 1.678788
• 摩尔折射率: 91.0487 cm^3
• 极化性: 34.818954 Å^3
• 极化表面积: 80.76 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: 2.47
• LOG S: -3.8
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5