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

• ChemBase编号: 592206
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNCc1c(c(c(cc1C)C)COC(=O)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNCc1c(C)cc(c(c1C)COC(=O)C)C
• InChI: InChI=1S/C22H27N3O3/c1-13-8-14(2)19(12-28-16(4)26)15(3)18(13)10-23-11-22-24-20-7-6-17(27-5)9-21(20)25-22/h6-9,23H,10-12H2,1-5H3,(H,24,25)
• InChIKey: NHTBKQJAIVKOAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4258585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4197085
• LogD (pH = 7.4): 3.1258829
• Log P: 3.671861
• 摩尔折射率: 109.7103 cm^3
• 极化性: 43.545227 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 3.56
• LOG S: -4.01
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8