N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase编号: 673359
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C21H19N5O3/c1-13(16-11-23-20(25-14(16)2)15-7-9-22-10-8-15)24-19(27)12-26-17-5-3-4-6-18(17)29-21(26)28/h3-11,13H,12H2,1-2H3,(H,24,27)
• InChIKey: JIMVRROYEJEJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.341375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5612394
• LogD (pH = 7.4): 1.5639307
• Log P: 1.5639657
• 摩尔折射率: 115.725 cm^3
• 极化性: 40.83391 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.4
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 5