5-(2,5-dimethylphenoxymethyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 530775
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2)C
• InChI: InChI=1S/C23H26N4O3/c1-14-7-8-15(2)21(11-14)29-13-17-12-20(27-30-17)23(28)24-10-9-22-25-16(3)18-5-4-6-19(18)26-22/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H,24,28)
• InChIKey: RBKYTDYJQHGNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.777764
• LogD (pH = 7.4): 3.778092
• Log P: 3.7781029
• 摩尔折射率: 114.6747 cm^3
• 极化性: 42.70238 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.59
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7