4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 454310
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c(onc1C)C)CN(Cc1cc(c(c(c1)C)OC(=O)C)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H24N2O3/c1-11-7-16(8-12(2)18(11)22-15(5)21)9-20(6)10-17-13(3)19-23-14(17)4/h7-8H,9-10H2,1-6H3
• InChIKey: WMUDPZMHPKJIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8491956
• LogD (pH = 7.4): 2.5349526
• Log P: 2.9686964
• 摩尔折射率: 91.6113 cm^3
• 极化性: 34.432922 Å^3
• 极化表面积: 55.57 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: 2.89
• LOG S: -2.97
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6