methyl 4-(5-{[benzyl(2-hydroxyethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 722786
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1c(noc1CN(Cc1ccccc1)CCO)c1ccc(C(=O)OC)cc1
• Canonical SMILES: OCCN(Cc1onc(n1)c1ccc(cc1)C(=O)OC)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O4/c1-26-20(25)17-9-7-16(8-10-17)19-21-18(27-22-19)14-23(11-12-24)13-15-5-3-2-4-6-15/h2-10,24H,11-14H2,1H3
• InChIKey: NEOGENVLLQWCLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9607705
• LogD (pH = 7.4): 3.2267675
• Log P: 3.336708
• 摩尔折射率: 112.8851 cm^3
• 极化性: 39.242123 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.78
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8