4-(3,3-diethylpyrrolidine-1-carbonyl)-2-(3-methoxyphenoxymethyl)-1,3-oxazole

• ChemBase编号: 687071
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N1CC(CC1)(CC)CC
• Canonical SMILES: CCC1(CC)CCN(C1)C(=O)c1coc(n1)COc1cccc(c1)OC
• InChI: InChI=1S/C20H26N2O4/c1-4-20(5-2)9-10-22(14-20)19(23)17-12-26-18(21-17)13-25-16-8-6-7-15(11-16)24-3/h6-8,11-12H,4-5,9-10,13-14H2,1-3H3
• InChIKey: QICQOWUAEHACRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-diethylpyrrolidine-1-carbonyl)-2-(3-methoxyphenoxymethyl)-1,3-oxazole
• IUPAC传统名: 4-(3,3-diethylpyrrolidine-1-carbonyl)-2-(3-methoxyphenoxymethyl)-1,3-oxazole
• 别名: 4-[(3,3-diethylpyrrolidin-1-yl)carbonyl]-2-[(3-methoxyphenoxy)methyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1191854
• LogD (pH = 7.4): 3.1191854
• Log P: 3.1191854
• 摩尔折射率: 97.7459 cm^3
• 极化性: 37.79931 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: 1.97
• LOG S: -3.5
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7