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

• ChemBase编号: 832446
• 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)CN1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-16-22(15-26-12-11-19(14-26)24-17(2)27)25-23(28-16)18-7-6-10-21(13-18)29-20-8-4-3-5-9-20/h3-10,13,19H,11-12,14-15H2,1-2H3,(H,24,27)/t19-/m0/s1
• InChIKey: VIHORSIGILTCTN-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.207747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0076468
• LogD (pH = 7.4): 2.4493964
• Log P: 2.6326892
• 摩尔折射率: 121.2402 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