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

• ChemBase编号: 324398
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(noc1CN(Cc1ccccc1)CCCC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCCCN(Cc1onc(n1)c1ccc(cc1)C(=O)OC)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-3-4-14-25(15-17-8-6-5-7-9-17)16-20-23-21(24-28-20)18-10-12-19(13-11-18)22(26)27-2/h5-13H,3-4,14-16H2,1-2H3
• InChIKey: KGFMOULDQPSRBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.140719
• LogD (pH = 7.4): 4.840336
• Log P: 5.2918854
• 摩尔折射率: 120.4664 cm^3
• 极化性: 42.30306 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.06
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7