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

• ChemBase编号: 669074
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C25H29N3O3/c1-4-28-16-19(13-24(28)29)15-27(3)17-23-18(2)30-25(26-23)20-9-8-12-22(14-20)31-21-10-6-5-7-11-21/h5-12,14,19H,4,13,15-17H2,1-3H3
• InChIKey: ABZHYZFGMOHIPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66060656
• LogD (pH = 7.4): 2.4273472
• Log P: 3.1519272
• 摩尔折射率: 131.2234 cm^3
• 极化性: 47.257446 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -2.66
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7