4-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 643872
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(cc(cc1C)CNCC1ON=C(C1)CC)C)OC(=O)C
• Canonical SMILES: CCC1=NOC(C1)CNCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C17H24N2O3/c1-5-15-8-16(22-19-15)10-18-9-14-6-11(2)17(12(3)7-14)21-13(4)20/h6-7,16,18H,5,8-10H2,1-4H3
• InChIKey: CNELMTODZPASRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28618267
• LogD (pH = 7.4): 1.9068123
• Log P: 3.1865385
• 摩尔折射率: 85.488 cm^3
• 极化性: 33.38987 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.66
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 7