2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 769383
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(c(OC)ccc1)O)C
• Canonical SMILES: COc1cccc(c1O)CN(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C16H21N3O3/c1-19(9-12-7-4-8-13(21-2)15(12)20)10-14-17-16(22-18-14)11-5-3-6-11/h4,7-8,11,20H,3,5-6,9-10H2,1-2H3
• InChIKey: LUZDRXBAAQUDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-6-methoxyphenol
• 别名: 2-{[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• LogD (pH = 5.5): 2.1729534
• LogD (pH = 7.4): 2.7656348
• Log P: 2.7897458
• 摩尔折射率: 84.2251 cm^3
• 极化性: 31.778267 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.192291
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.5
• LOG S: -1.69
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1