[2,4,6-trimethyl-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenyl]methyl acetate

• ChemBase编号: 454154
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(c(c(cc1C)C)COC(=O)C)C)CN(C(c1nocc1)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CN(C(c1ccon1)C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-12-9-13(2)18(11-23-16(5)22)14(3)17(12)10-21(6)15(4)19-7-8-24-20-19/h7-9,15H,10-11H2,1-6H3
• InChIKey: AYBOXBVCUYOXOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenyl]methyl acetate
• IUPAC传统名: [2,4,6-trimethyl-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenyl]methyl acetate
• 别名: 3-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-2,4,6-trimethylbenzyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0543492
• LogD (pH = 7.4): 3.607051
• Log P: 3.867937
• 摩尔折射率: 95.718 cm^3
• 极化性: 36.36786 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 3.2
• LOG S: -3.33
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7