4-(3-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}butyl)-2-methoxyphenol

• ChemBase编号: 760503
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(onc1C)C)CNC(CCc1cc(c(cc1)O)OC)C
• Canonical SMILES: COc1cc(CCC(NCc2c(C)noc2C)C)ccc1O
• InChI: InChI=1S/C17H24N2O3/c1-11(18-10-15-12(2)19-22-13(15)3)5-6-14-7-8-16(20)17(9-14)21-4/h7-9,11,18,20H,5-6,10H2,1-4H3
• InChIKey: YLPQGABUOUDNFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}butyl)-2-methoxyphenol
• IUPAC传统名: 4-(3-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}butyl)-2-methoxyphenol
• 别名: 4-(3-{[(3,5-dimethylisoxazol-4-yl)methyl]amino}butyl)-2-methoxyphenol

理论计算性质

Provided by Chembridge

• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.03

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.309184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4371819
• LogD (pH = 7.4): 0.9645533
• Log P: 2.4107523
• 摩尔折射率: 87.3207 cm^3
• 极化性: 33.20843 Å^3
• 极化表面积: 67.52 Å^2