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

• ChemBase编号: 741576
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(onc(c1)C)CN(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(Cc1onc(c1)C)CCC(c1ccccc1)O
• InChI: InChI=1S/C15H20N2O2/c1-12-10-14(19-16-12)11-17(2)9-8-15(18)13-6-4-3-5-7-13/h3-7,10,15,18H,8-9,11H2,1-2H3
• InChIKey: HSGZSSURWLHSFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7948004
• LogD (pH = 7.4): 0.9365735
• Log P: 1.4846572
• 摩尔折射率: 75.9522 cm^3
• 极化性: 29.010307 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.4
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6