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

• ChemBase编号: 792109
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(nc(c(o1)C)CN(CC1CN(C(=O)C1)CC)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(CC1CN(C(=O)C1)CC)C
• InChI: InChI=1S/C21H29N3O3/c1-5-24-13-16(11-20(24)25)12-23(4)14-18-15(3)27-21(22-18)17-9-7-8-10-19(17)26-6-2/h7-10,16H,5-6,11-14H2,1-4H3
• InChIKey: GRRVFVJZSRQIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one
• 别名: 4-{[{[2-(2-ethoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62938243
• LogD (pH = 7.4): 1.1362098
• Log P: 1.8507768
• 摩尔折射率: 116.1944 cm^3
• 极化性: 41.287746 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: 1.06
• LOG S: -1.49
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5