N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 418155
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2noc(c2)C)nc(cc(n1)C)C
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C20H20N4O3/c1-11-7-12(2)23-19(22-11)16-6-4-5-14-9-15(26-18(14)16)10-21-20(25)17-8-13(3)27-24-17/h4-8,15H,9-10H2,1-3H3,(H,21,25)
• InChIKey: SWLZNCDPKXMCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.400795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5100923
• LogD (pH = 7.4): 2.5108502
• Log P: 2.5108638
• 摩尔折射率: 111.0432 cm^3
• 极化性: 38.013596 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.34
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4