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

• ChemBase编号: 328095
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: n1c(cco1)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H24N2O2/c1-17(2,20)10-8-14-4-6-15(7-5-14)12-19(3)13-16-9-11-21-18-16/h4-7,9,11,20H,8,10,12-13H2,1-3H3
• InChIKey: QACVUNFFHFRBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenyl)butan-2-ol
• 别名: 4-(4-{[(3-isoxazolylmethyl)(methyl)amino]methyl}phenyl)-2-methyl-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): 1.3612655
• LogD (pH = 7.4): 2.6354263
• Log P: 2.748165
• 摩尔折射率: 85.362 cm^3
• 极化性: 32.698822 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: 2.07
• LOG S: -2.06
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7