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

• ChemBase编号: 688782
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c1(nc(c(o1)C)CNC(=O)c1nc(nc(c1)C)C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1cc(C)nc(n1)C)C)CCOc1ccccc1
• InChI: InChI=1S/C27H27N5O4/c1-17-15-23(30-19(3)29-17)26(34)28-16-24-18(2)36-27(32-24)21-11-7-8-12-22(21)31-25(33)13-14-35-20-9-5-4-6-10-20/h4-12,15H,13-14,16H2,1-3H3,(H,28,34)(H,31,33)
• InChIKey: JORIBDOFJBVIRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.638302
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2576995
• LogD (pH = 7.4): 3.2578118
• Log P: 3.2578156
• 摩尔折射率: 146.1169 cm^3
• 极化性: 51.367573 Å^3
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.71
• LOG S: -7.28
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 9