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

• ChemBase编号: 330138
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c([nH]c2c1cccc2)C(NCc1c(c(c(cc1C)C)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNC(c1nc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C22H27N3O2/c1-13-10-14(2)19(12-27-17(5)26)15(3)18(13)11-23-16(4)22-24-20-8-6-7-9-21(20)25-22/h6-10,16,23H,11-12H2,1-5H3,(H,24,25)
• InChIKey: MVCYVVZDUSWGOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.412399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0696626
• LogD (pH = 7.4): 3.790894
• Log P: 4.3982964
• 摩尔折射率: 107.741 cm^3
• 极化性: 42.893444 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -3.9
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7