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

• ChemBase编号: 674467
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: n1c(noc1CN(C(C)C)CCOC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COCCN(C(C)C)Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C17H23N3O4/c1-12(2)20(9-10-22-3)11-15-18-16(19-24-15)13-5-7-14(8-6-13)17(21)23-4/h5-8,12H,9-11H2,1-4H3
• InChIKey: SKIJNZAIHYASOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0184962
• LogD (pH = 7.4): 2.628474
• Log P: 2.9440248
• 摩尔折射率: 102.1911 cm^3
• 极化性: 35.258926 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 2.35
• LOG S: -1.05
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6