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

• ChemBase编号: 608016
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(oc(c1CN(CC1CN(C(=O)C1)CC)C)C)c1oc(cc1)C
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1nc(oc1C)c1ccc(o1)C)C
• InChI: InChI=1S/C18H25N3O3/c1-5-21-10-14(8-17(21)22)9-20(4)11-15-13(3)24-18(19-15)16-7-6-12(2)23-16/h6-7,14H,5,8-11H2,1-4H3
• InChIKey: HEQJTGYHDCBNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-[(methyl{[5-methyl-2-(5-methyl-2-furyl)-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): -1.5364946
• LogD (pH = 7.4): 0.22533248
• Log P: 0.9114481
• 摩尔折射率: 102.5232 cm^3
• 极化性: 35.57906 Å^3
• 极化表面积: 62.72 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: 0
• Log P: 2.01
• LOG S: -1.04
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5