2-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-1-phenylethan-1-ol

• ChemBase编号: 692758
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: n1c(cc(o1)C)CN(CC(c1ccccc1)O)C
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1noc(c1)C
• InChI: InChI=1S/C14H18N2O2/c1-11-8-13(15-18-11)9-16(2)10-14(17)12-6-4-3-5-7-12/h3-8,14,17H,9-10H2,1-2H3
• InChIKey: OBLIPPRYIJMTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-1-phenylethan-1-ol
• IUPAC传统名: 2-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-1-phenylethanol
• 别名: 2-{methyl[(5-methyl-3-isoxazolyl)methyl]amino}-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08149637
• LogD (pH = 7.4): 1.4889684
• Log P: 1.6543593
• 摩尔折射率: 71.2453 cm^3
• 极化性: 27.170864 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: 1.28
• LOG S: -1.08
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5