3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole

• ChemBase编号: 468671
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(C(=O)N2CC(CC2)COC)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: COCC1CCN(C1)C(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C18H22N2O5/c1-22-11-13-6-7-20(10-13)18(21)17-9-16(25-19-17)12-24-15-5-3-4-14(8-15)23-2/h3-5,8-9,13H,6-7,10-12H2,1-2H3
• InChIKey: CHGVMYXPDFHQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole
• IUPAC传统名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole
• 别名: 3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-5-[(3-methoxyphenoxy)methyl]isoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3695406
• LogD (pH = 7.4): 1.3695406
• Log P: 1.3695406
• 摩尔折射率: 92.01 cm^3
• 极化性: 34.858852 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: 0.62
• LOG S: -3.23
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5