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

• ChemBase编号: 548488
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(ncnn1C)C(NCc1cc(c(c(c1)C)OC(=O)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NCc1cc(C)c(c(c1)C)OC(=O)C)C
• InChI: InChI=1S/C19H28N4O2/c1-12(2)7-17(19-21-11-22-23(19)6)20-10-16-8-13(3)18(14(4)9-16)25-15(5)24/h8-9,11-12,17,20H,7,10H2,1-6H3
• InChIKey: WERATUPNIAKAGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6823525
• LogD (pH = 7.4): 3.247845
• Log P: 3.5275528
• 摩尔折射率: 110.7054 cm^3
• 极化性: 38.135963 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: 2.38
• LOG S: -2.74
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8