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

• ChemBase编号: 748814
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: n1c(cc(o1)CN(Cc1c(ccc(c1)C)O)C)c1ccccc1
• Canonical SMILES: CN(Cc1cc(C)ccc1O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-14-8-9-19(22)16(10-14)12-21(2)13-17-11-18(20-23-17)15-6-4-3-5-7-15/h3-11,22H,12-13H2,1-2H3
• InChIKey: YAYJUTKXHQISPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.227253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4515494
• LogD (pH = 7.4): 3.203859
• Log P: 3.786085
• 摩尔折射率: 92.3191 cm^3
• 极化性: 36.308582 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: 3.6
• LOG S: -2.94
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5