4-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 491696
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c(onc1C)C)CN(Cc1ccc(C#CCCO)cc1)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H22N2O2/c1-14-18(15(2)22-19-14)13-20(3)12-17-9-7-16(8-10-17)6-4-5-11-21/h7-10,21H,5,11-13H2,1-3H3
• InChIKey: XVDFIVJZGPSHBR-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]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenyl]but-3-yn-1-ol
• 别名: 4-(4-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}phenyl)but-3-yn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19240312
• LogD (pH = 7.4): 1.8840625
• Log P: 2.329748
• 摩尔折射率: 87.5993 cm^3
• 极化性: 33.3511 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: 2.9
• LOG S: -2.85
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7