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

• ChemBase编号: 711394
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(C(c1nocc1)C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN(C(c1ccon1)C)C)C
• InChI: InChI=1S/C17H24N2O2/c1-11-8-12(2)16(10-20)13(3)15(11)9-19(5)14(4)17-6-7-21-18-17/h6-8,14,20H,9-10H2,1-5H3
• InChIKey: QTYOELWZBBAWLK-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]methanol
• IUPAC传统名: [2,4,6-trimethyl-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenyl]methanol
• 别名: (3-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.066449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6118479
• LogD (pH = 7.4): 3.165281
• Log P: 3.4268117
• 摩尔折射率: 86.5665 cm^3
• 极化性: 32.538467 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.29
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5