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

• ChemBase编号: 362041
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(noc1C)CN(Cc1c(c(c(cc1C)C)COC(=O)C)C)CC
• Canonical SMILES: CCN(Cc1c(C)cc(c(c1C)COC(=O)C)C)Cc1noc(n1)C
• InChI: InChI=1S/C19H27N3O3/c1-7-22(10-19-20-15(5)25-21-19)9-17-12(2)8-13(3)18(14(17)4)11-24-16(6)23/h8H,7,9-11H2,1-6H3
• InChIKey: AQCJXIYRIKSTOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7807572
• LogD (pH = 7.4): 3.598661
• Log P: 3.6307297
• 摩尔折射率: 99.6204 cm^3
• 极化性: 37.26584 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.32
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8