4-[({[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one

• ChemBase编号: 601077
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(nc(c(o1)C)CN(CC1CN(C(=O)C1)CC)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1nc(oc1C)c1ccc(cc1OC)OC)C
• InChI: InChI=1S/C21H29N3O4/c1-6-24-12-15(9-20(24)25)11-23(3)13-18-14(2)28-21(22-18)17-8-7-16(26-4)10-19(17)27-5/h7-8,10,15H,6,9,11-13H2,1-5H3
• InChIKey: LKLGCUJCDPUYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[({[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one
• 别名: 4-{[{[2-(2,4-dimethoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.146836
• LogD (pH = 7.4): 0.6190702
• Log P: 1.3362976
• 摩尔折射率: 117.909 cm^3
• 极化性: 41.968178 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -0.8
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5