N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 498453
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C18H16N4O2/c23-18(15-9-16(24-22-15)12-5-2-1-3-6-12)20-11-17-19-10-13-7-4-8-14(13)21-17/h1-3,5-6,9-10H,4,7-8,11H2,(H,20,23)
• InChIKey: XSDAWEZOHGDIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.50047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5141559
• LogD (pH = 7.4): 2.514175
• Log P: 2.5141783
• 摩尔折射率: 89.3618 cm^3
• 极化性: 34.392506 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.92
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4