3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide

• ChemBase编号: 854118
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: n1c(cc(o1)c1ccccc1)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1noc(c1)c1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O3/c1-28(18-21-16-22(31-27-21)20-10-6-3-7-11-20)24(30)13-15-25(14-12-23(29)26-25)17-19-8-4-2-5-9-19/h2-11,16H,12-15,17-18H2,1H3,(H,26,29)
• InChIKey: RWSJOCCGUGBLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• 别名: 3-(2-benzyl-5-oxo-2-pyrrolidinyl)-N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.110475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7988439
• LogD (pH = 7.4): 2.7988443
• Log P: 2.7988446
• 摩尔折射率: 118.886 cm^3
• 极化性: 46.965015 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.85
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8