2,6-dimethyl-4-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)phenyl acetate

• ChemBase编号: 708499
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(nccs1)C(N(Cc1cc(c(c(c1)C)OC(=O)C)C)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C17H22N2O2S/c1-11-8-15(9-12(2)16(11)21-14(4)20)10-19(5)13(3)17-18-6-7-22-17/h6-9,13H,10H2,1-5H3
• InChIKey: HVWOBEMLXNWSBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0618436
• LogD (pH = 7.4): 3.4275944
• Log P: 3.573943
• 摩尔折射率: 89.4574 cm^3
• 极化性: 34.54266 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.86
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6