1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 724837
• 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(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)c1coc(n1)COc1ccc(cc1)OC
• InChI: InChI=1S/C18H21N3O5/c1-19-17(22)12-7-8-21(9-12)18(23)15-10-26-16(20-15)11-25-14-5-3-13(24-2)4-6-14/h3-6,10,12H,7-9,11H2,1-2H3,(H,19,22)
• InChIKey: UWCKCNKUELKRCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.642281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28245986
• LogD (pH = 7.4): 0.28245986
• Log P: 0.28245988
• 摩尔折射率: 92.479 cm^3
• 极化性: 35.40134 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