3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole

• ChemBase编号: 680625
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c1(C(=O)N2CC(CC2)COC)noc(c1)COc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COCC1CCN(C1)C(=O)c1noc(c1)COc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H24N2O5/c1-26-13-15-9-10-24(12-15)22(25)19-11-16(29-23-19)14-28-21-8-7-20(27-2)17-5-3-4-6-18(17)21/h3-8,11,15H,9-10,12-14H2,1-2H3
• InChIKey: KYXVZJYCLLDOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole
• IUPAC传统名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole
• 别名: 3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-5-{[(4-methoxy-1-naphthyl)oxy]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3590174
• LogD (pH = 7.4): 2.3590174
• Log P: 2.3590174
• 摩尔折射率: 108.4602 cm^3
• 极化性: 42.301815 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -4.43
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5