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

• ChemBase编号: 521866
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N1CC(CC1)CCC
• Canonical SMILES: CCCC1CCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC
• InChI: InChI=1S/C23H26N2O4/c1-3-4-16-9-10-25(13-16)23(26)21-14-29-22(24-21)15-28-20-8-6-17-5-7-19(27-2)11-18(17)12-20/h5-8,11-12,14,16H,3-4,9-10,13,15H2,1-2H3
• InChIKey: ILQBWQBGVYDCGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7306614
• LogD (pH = 7.4): 3.7306614
• Log P: 3.7306614
• 摩尔折射率: 109.798 cm^3
• 极化性: 43.4324 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.45
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7