4-[({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-2,6-dimethylphenyl acetate

• ChemBase编号: 527610
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1c(onc1CNCc1cc(c(c(c1)C)OC(=O)C)C)c1occc1
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H19N3O4/c1-11-7-14(8-12(2)17(11)24-13(3)22)9-19-10-16-20-18(25-21-16)15-5-4-6-23-15/h4-8,19H,9-10H2,1-3H3
• InChIKey: KGXPSXUUTJKVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-[({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-2,6-dimethylphenyl acetate
• 别名: 4-[({[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9675308
• LogD (pH = 7.4): 3.1176834
• Log P: 3.1978536
• 摩尔折射率: 102.7527 cm^3
• 极化性: 35.377987 Å^3

Provided by Chembridge

• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.26