4-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 825730
• 分子式: C21H22N4O5
• 平均质量: 410.42318
• 单一同位素质量: 410.15901982
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N1CCN(C(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCN(CC1)C(=O)N
• InChI: InChI=1S/C21H22N4O5/c1-28-16-4-2-14-3-5-17(11-15(14)10-16)29-13-19-23-18(12-30-19)20(26)24-6-8-25(9-7-24)21(22)27/h2-5,10-12H,6-9,13H2,1H3,(H2,22,27)
• InChIKey: YENHRNOHFFABSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperazine-1-carboxamide
• 别名: 4-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.556253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8112221
• LogD (pH = 7.4): 0.81122214
• Log P: 0.81122214
• 摩尔折射率: 107.5814 cm^3
• 极化性: 42.130486 Å^3
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.51
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 5