2-(3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 671391
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: n1c(cco1)CN(Cc1cc(OCCO)ccc1)C
• Canonical SMILES: OCCOc1cccc(c1)CN(Cc1nocc1)C
• InChI: InChI=1S/C14H18N2O3/c1-16(11-13-5-7-19-15-13)10-12-3-2-4-14(9-12)18-8-6-17/h2-5,7,9,17H,6,8,10-11H2,1H3
• InChIKey: OEFFMKFBVYAEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)ethanol
• 别名: 2-(3-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}phenoxy)ethanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.66
• 极化表面积: 58.73 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09678967
• LogD (pH = 7.4): 1.1721289
• Log P: 1.2373598
• 摩尔折射率: 72.8886 cm^3
• 极化性: 27.93469 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7