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

• ChemBase编号: 553206
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CC(CC1)CCC
• Canonical SMILES: CCCC1CCN(C1)C(=O)c1coc(n1)COc1ccc(cc1)OC
• InChI: InChI=1S/C19H24N2O4/c1-3-4-14-9-10-21(11-14)19(22)17-12-25-18(20-17)13-24-16-7-5-15(23-2)6-8-16/h5-8,12,14H,3-4,9-11,13H2,1-2H3
• InChIKey: IWJYAEAYAOXJMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7411847
• LogD (pH = 7.4): 2.7411847
• Log P: 2.7411847
• 摩尔折射率: 93.3478 cm^3
• 极化性: 35.962666 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: 1.59
• LOG S: -3.07
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7