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

• ChemBase编号: 622065
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(noc1CCC)CN(Cc1cc(c(c(c1)C)OC(=O)C)C)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1cc(C)c(c(c1)C)OC(=O)C)CC
• InChI: InChI=1S/C19H27N3O3/c1-6-8-18-20-17(21-25-18)12-22(7-2)11-16-9-13(3)19(14(4)10-16)24-15(5)23/h9-10H,6-8,11-12H2,1-5H3
• InChIKey: FNMKWYBMQKRTAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5420456
• LogD (pH = 7.4): 4.110625
• Log P: 4.125867
• 摩尔折射率: 98.9721 cm^3
• 极化性: 37.326954 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.53
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9