methyl 4-[5-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 824971
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(noc1CN(Cc1n(ccn1)CC)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C18H21N5O3/c1-4-23-10-9-19-15(23)11-22(2)12-16-20-17(21-26-16)13-5-7-14(8-6-13)18(24)25-3/h5-10H,4,11-12H2,1-3H3
• InChIKey: ICXSBIKVYFZXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-(5-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)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): 2.005192
• LogD (pH = 7.4): 2.6045775
• Log P: 2.6244833
• 摩尔折射率: 108.5199 cm^3
• 极化性: 37.21125 Å^3
• 极化表面积: 86.28 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: 8
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.45
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6