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

• ChemBase编号: 327291
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: n1c(oc2c1cc(C(=O)NCCc1nc3c(c(n1)C)CCC3)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C26H26N4O2/c1-17-20-8-5-9-21(20)29-24(28-17)14-15-27-26(31)19-11-12-23-22(16-19)30-25(32-23)13-10-18-6-3-2-4-7-18/h2-4,6-7,11-12,16H,5,8-10,13-15H2,1H3,(H,27,31)
• InChIKey: RMYRWVVPBWLYQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.497005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.439355
• LogD (pH = 7.4): 4.439691
• Log P: 4.4396954
• 摩尔折射率: 122.9977 cm^3
• 极化性: 47.676315 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -7.55
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7