N-[(5-methylfuran-2-yl)methyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 507506
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N6O3/c1-14-3-4-15(28-14)11-22-18(26)16-13-27-17(23-16)12-24-7-9-25(10-8-24)19-20-5-2-6-21-19/h2-6,13H,7-12H2,1H3,(H,22,26)
• InChIKey: VPECCWYUKMAWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[(5-methyl-2-furyl)methyl]-2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.058334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.69676465
• LogD (pH = 7.4): 0.8650275
• Log P: 0.8676636
• 摩尔折射率: 103.5523 cm^3
• 极化性: 38.234596 Å^3
• 极化表面积: 100.53 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: 7
• 质子供体: 1
• Log P: 0.74
• LOG S: -3.61
• 极化表面积: 100.53 Å^2
• 可自由旋转的化学键: 6