3-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}-1-phenylpropan-1-ol

• ChemBase编号: 621123
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: c1(c(onc1C)C)CN(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(Cc1c(C)noc1C)CCC(c1ccccc1)O
• InChI: InChI=1S/C16H22N2O2/c1-12-15(13(2)20-17-12)11-18(3)10-9-16(19)14-7-5-4-6-8-14/h4-8,16,19H,9-11H2,1-3H3
• InChIKey: IUHIIDSBLVZJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}-1-phenylpropan-1-ol
• 别名: 3-[[(3,5-dimethyl-4-isoxazolyl)methyl](methyl)amino]-1-phenyl-1-propanol

理论计算性质

Provided by Chembridge

• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.1

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.443496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6937049
• LogD (pH = 7.4): 1.0693648
• Log P: 1.7642174
• 摩尔折射率: 81.2244 cm^3
• 极化性: 30.77398 Å^3
• 极化表面积: 49.5 Å^2