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

• ChemBase编号: 430426
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(noc1CN(CC1(CC1)CO)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CC1(CO)CC1)C
• InChI: InChI=1S/C17H21N3O4/c1-20(10-17(11-21)7-8-17)9-14-18-15(19-24-14)12-3-5-13(6-4-12)16(22)23-2/h3-6,21H,7-11H2,1-2H3
• InChIKey: BCHCTELMTRVPIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53275955
• LogD (pH = 7.4): 2.0200322
• Log P: 2.2297862
• 摩尔折射率: 100.095 cm^3
• 极化性: 34.467007 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.66
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8