N-[(3S,4R)-4-(4-methylphenyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 511024
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)noc(c1)c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-15-8-10-17(11-9-15)19-13-26(14-21(19)24-16(2)27)23(28)20-12-22(29-25-20)18-6-4-3-5-7-18/h3-12,19,21H,13-14H2,1-2H3,(H,24,27)/t19-,21+/m0/s1
• InChIKey: RVJMZSHFMHCBBM-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(5-phenylisoxazol-3-yl)carbonyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.250554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.685474
• LogD (pH = 7.4): 2.685474
• Log P: 2.685474
• 摩尔折射率: 110.5263 cm^3
• 极化性: 42.994854 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.53
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4