N-(naphthalen-1-ylmethyl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 437173
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C24H24N6O2/c31-23(27-15-19-7-3-6-18-5-1-2-8-20(18)19)21-17-32-22(28-21)16-29-11-13-30(14-12-29)24-25-9-4-10-26-24/h1-10,17H,11-16H2,(H,27,31)
• InChIKey: GIZIUMPUAKSTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(naphthalen-1-ylmethyl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(naphthalen-1-ylmethyl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(1-naphthylmethyl)-2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.193831
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.426398
• LogD (pH = 7.4): 2.594698
• Log P: 2.5973325
• 摩尔折射率: 122.4619 cm^3
• 极化性: 47.02809 Å^3
• 极化表面积: 87.39 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: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.55
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6