3-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole

• ChemBase编号: 565750
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N2[C@H](CC[C@H]2C)C)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N1[C@H](C)CC[C@@H]1C
• InChI: InChI=1S/C18H22N2O4/c1-12-7-8-13(2)20(12)18(21)17-10-16(24-19-17)11-23-15-6-4-5-14(9-15)22-3/h4-6,9-10,12-13H,7-8,11H2,1-3H3/t12-,13+
• InChIKey: RRNAMPGJKFVGNY-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole
• IUPAC传统名: 3-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole
• 别名: 3-{[(2R*,5S*)-2,5-dimethylpyrrolidin-1-yl]carbonyl}-5-[(3-methoxyphenoxy)methyl]isoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.589713
• LogD (pH = 7.4): 2.589713
• Log P: 2.589713
• 摩尔折射率: 89.7949 cm^3
• 极化性: 34.133133 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.54
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5