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

• ChemBase编号: 767810
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-16-21(15-26-12-11-18(14-26)22(27)24-2)25-23(28-16)17-7-6-10-20(13-17)29-19-8-4-3-5-9-19/h3-10,13,18H,11-12,14-15H2,1-2H3,(H,24,27)
• InChIKey: CSGMFEIHAGGNSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25498945
• LogD (pH = 7.4): 2.0288258
• Log P: 2.8638074
• 摩尔折射率: 121.6258 cm^3
• 极化性: 43.571095 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.03
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6