3-phenyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 704660
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(noc1)c1ccccc1)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(c1conc1c1ccccc1)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H21N5O2/c26-20(17-13-27-24-19(17)15-6-2-1-3-7-15)21-9-8-16-12-18(23-14-22-16)25-10-4-5-11-25/h1-3,6-7,12-14H,4-5,8-11H2,(H,21,26)
• InChIKey: NHLIAWTZBAYCLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-phenyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,2-oxazole-4-carboxamide
• 别名: 3-phenyl-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.408841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6079853
• LogD (pH = 7.4): 2.6720464
• Log P: 2.6729295
• 摩尔折射率: 103.9765 cm^3
• 极化性: 39.360928 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.46
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6