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

• ChemBase编号: 675709
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: n1c(cc(o1)C)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1noc(c1)C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O2/c1-14-11-17(19-22-14)13-20(4)12-16-7-5-15(6-8-16)9-10-18(2,3)21/h5-8,11,21H,9-10,12-13H2,1-4H3
• InChIKey: GQPLYXAWPSGQJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5144898
• LogD (pH = 7.4): 2.82339
• Log P: 2.947726
• 摩尔折射率: 90.5117 cm^3
• 极化性: 34.46362 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.56
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7