1-ethyl-4-{[methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 396571
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C25H29N3O2/c1-4-28-16-19(14-24(28)29)15-27(3)17-23-18(2)30-25(26-23)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-13,19H,4,14-17H2,1-3H3
• InChIKey: VIRVKVDVDLTSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 4-{[{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]methyl}-1-ethyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8049553
• LogD (pH = 7.4): 2.571951
• Log P: 3.2988656
• 摩尔折射率: 130.1188 cm^3
• 极化性: 47.92491 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.19
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6