N-ethyl-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 632353
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-3-25-23(28)19-12-13-27(15-19)16-22-17(2)29-24(26-22)18-8-7-11-21(14-18)30-20-9-5-4-6-10-20/h4-11,14,19H,3,12-13,15-16H2,1-2H3,(H,25,28)
• InChIKey: HKUWJTOQQSOFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.34991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66095793
• LogD (pH = 7.4): 2.432952
• Log P: 3.2206154
• 摩尔折射率: 126.3744 cm^3
• 极化性: 45.414127 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 4.02
• LOG S: -5.59
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7