(3-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-2,4,6-trimethylphenyl)methanol

• ChemBase编号: 571647
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: n1c(onc1COC)CN(Cc1c(c(c(cc1C)C)CO)C)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1c(C)cc(c(c1C)CO)C)CC
• InChI: InChI=1S/C18H27N3O3/c1-6-21(9-18-19-17(11-23-5)20-24-18)8-15-12(2)7-13(3)16(10-22)14(15)4/h7,22H,6,8-11H2,1-5H3
• InChIKey: DLLOSKLSCZWFOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.540135
• LogD (pH = 7.4): 2.860537
• Log P: 2.9886475
• 摩尔折射率: 96.9223 cm^3
• 极化性: 36.04693 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.08
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 8