2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-phenylphenol

• ChemBase编号: 417390
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(onc(c1)C)CN(Cc1cc(ccc1O)c1ccccc1)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C19H20N2O2/c1-14-10-18(23-20-14)13-21(2)12-17-11-16(8-9-19(17)22)15-6-4-3-5-7-15/h3-11,22H,12-13H2,1-2H3
• InChIKey: AOWZLEYMZPOOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-phenylphenol
• IUPAC传统名: 2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-phenylphenol
• 别名: 3-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)-4-biphenylol

理论计算性质

JChem

• Acid pKa: 8.815614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9534923
• LogD (pH = 7.4): 2.663797
• Log P: 2.959659
• 摩尔折射率: 92.2414 cm^3
• 极化性: 36.29316 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: 2.82
• LOG S: -3.58
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5