4-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole

• ChemBase编号: 832375
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N2[C@@H](CC[C@H]2C)C)nc(oc1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1[C@H](C)CC[C@H]1C
• InChI: InChI=1S/C19H24N2O4/c1-12-5-8-16(17(9-12)23-4)24-11-18-20-15(10-25-18)19(22)21-13(2)6-7-14(21)3/h5,8-10,13-14H,6-7,11H2,1-4H3/t13-,14-/m1/s1
• InChIKey: GPUIBQDKRSXCKM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole
• IUPAC传统名: 4-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole
• 别名: 4-{[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]carbonyl}-2-[(2-methoxy-4-methylphenoxy)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): 2.8336458
• LogD (pH = 7.4): 2.8336458
• Log P: 2.8336458
• 摩尔折射率: 93.553 cm^3
• 极化性: 35.88957 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: 1.34
• LOG S: -2.86
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5