2,6-dimethyl-N-({5-methyl-2-[3-(2-methylfuran-3-amido)phenyl]-1,3-oxazol-4-yl}methyl)pyrimidine-4-carboxamide

• ChemBase编号: 385377
• 分子式: C24H23N5O4
• 平均质量: 445.47052
• 单一同位素质量: 445.17500424
• SMILES: n1c(oc(c1CNC(=O)c1nc(nc(c1)C)C)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C24H23N5O4/c1-13-10-20(27-16(4)26-13)23(31)25-12-21-15(3)33-24(29-21)17-6-5-7-18(11-17)28-22(30)19-8-9-32-14(19)2/h5-11H,12H2,1-4H3,(H,25,31)(H,28,30)
• InChIKey: CLXJXOWJGGWQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-({5-methyl-2-[3-(2-methylfuran-3-amido)phenyl]-1,3-oxazol-4-yl}methyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-({5-methyl-2-[3-(2-methylfuran-3-amido)phenyl]-1,3-oxazol-4-yl}methyl)pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[(5-methyl-2-{3-[(2-methyl-3-furoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.809078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6449013
• LogD (pH = 7.4): 2.645001
• Log P: 2.6450188
• 摩尔折射率: 133.789 cm^3
• 极化性: 45.642345 Å^3
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.65
• LOG S: -6.87
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 6