4-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 316758
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: c1(c(onc1C)C)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-14-18(15(2)23-20-14)13-21(5)12-17-8-6-16(7-9-17)10-11-19(3,4)22/h6-9,22H,10-13H2,1-5H3
• InChIKey: FNHYKOVNMFKOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-(4-{[[(3,5-dimethyl-4-isoxazolyl)methyl](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): 0.7365092
• LogD (pH = 7.4): 2.4634848
• Log P: 2.9976244
• 摩尔折射率: 95.6254 cm^3
• 极化性: 36.22554 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: 2.99
• LOG S: -3.05
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7