N-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 490201
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(nc(c(o1)C)CN1CC(NC(=O)C)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CCC(C1)NC(=O)C)C)OC
• InChI: InChI=1S/C19H25N3O4/c1-12-17(11-22-8-7-14(10-22)20-13(2)23)21-19(26-12)16-9-15(24-3)5-6-18(16)25-4/h5-6,9,14H,7-8,10-11H2,1-4H3,(H,20,23)
• InChIKey: RAXSUBZQDDVYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.995704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75058347
• LogD (pH = 7.4): 0.6533791
• Log P: 0.8170596
• 摩尔折射率: 107.9258 cm^3
• 极化性: 38.29349 Å^3
• 极化表面积: 76.83 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: 1.19
• LOG S: -2.84
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6