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

• ChemBase编号: 405976
• 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(c(OC)ccc1)OC
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1nc(oc1C)c1cccc(c1OC)OC)C
• InChI: InChI=1S/C21H29N3O4/c1-6-24-12-15(10-19(24)25)11-23(3)13-17-14(2)28-21(22-17)16-8-7-9-18(26-4)20(16)27-5/h7-9,15H,6,10-13H2,1-5H3
• InChIKey: CMYRNEHOVRQDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one
• 别名: 4-{[{[2-(2,3-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): -1.1413609
• LogD (pH = 7.4): 0.62396306
• Log P: 1.3362976
• 摩尔折射率: 117.909 cm^3
• 极化性: 41.972664 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: 1.3
• LOG S: -0.77
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5