[2,4,6-trimethyl-3-({[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amino}methyl)phenyl]methyl acetate

• ChemBase编号: 616224
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(ncnn1C)C(NCc1c(c(c(cc1C)C)COC(=O)C)C)CC
• Canonical SMILES: CCC(c1ncnn1C)NCc1c(C)cc(c(c1C)COC(=O)C)C
• InChI: InChI=1S/C19H28N4O2/c1-7-18(19-21-11-22-23(19)6)20-9-16-12(2)8-13(3)17(14(16)4)10-25-15(5)24/h8,11,18,20H,7,9-10H2,1-6H3
• InChIKey: QQKQFTJINRIOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amino}methyl)phenyl]methyl acetate
• IUPAC传统名: [2,4,6-trimethyl-3-({[1-(2-methyl-1,2,4-triazol-3-yl)propyl]amino}methyl)phenyl]methyl acetate
• 别名: 2,4,6-trimethyl-3-({[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amino}methyl)benzyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4209881
• LogD (pH = 7.4): 3.0370846
• Log P: 3.375901
• 摩尔折射率: 111.432 cm^3
• 极化性: 38.073895 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.64
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8