N-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 659437
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC(C1)NC(=O)C
• InChI: InChI=1S/C18H21N3O5/c1-12(22)19-13-7-8-21(9-13)18(23)16-10-26-17(20-16)11-25-15-5-3-14(24-2)4-6-15/h3-6,10,13H,7-9,11H2,1-2H3,(H,19,22)
• InChIKey: JIRNLDLVDOLVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl}acetamide
• 别名: N-[1-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.455275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.051341593
• LogD (pH = 7.4): 0.051341616
• Log P: 0.05134165
• 摩尔折射率: 92.0934 cm^3
• 极化性: 35.401337 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.8
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6