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

• ChemBase编号: 531969
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: c1(C(=O)N2C(C(=O)NCC2)C)nc(oc1)COc1cc2c(cc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCNC(=O)C1C
• InChI: InChI=1S/C21H21N3O5/c1-13-20(25)22-7-8-24(13)21(26)18-11-29-19(23-18)12-28-17-6-4-14-3-5-16(27-2)9-15(14)10-17/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,22,25)
• InChIKey: WPMLRBYPXFFNDU-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)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-3-methylpiperazin-2-one
• 别名: 4-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.870458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3627098
• LogD (pH = 7.4): 1.3627084
• Log P: 1.3627098
• 摩尔折射率: 103.9118 cm^3
• 极化性: 40.981937 Å^3
• 极化表面积: 93.9 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: -0.85
• LOG S: -2.67
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5