2-[3-({[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 321168
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(Cc1cc(OCC(=O)N)ccc1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN(Cc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C20H24N4O2/c1-13-7-17-18(8-14(13)2)23-20(22-17)11-24(3)10-15-5-4-6-16(9-15)26-12-19(21)25/h4-9H,10-12H2,1-3H3,(H2,21,25)(H,22,23)
• InChIKey: CXPGWGYTHGULPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenoxy]acetamide
• 别名: 2-(3-{[[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 11.960343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0052985
• LogD (pH = 7.4): 2.3807933
• Log P: 2.5387526
• 摩尔折射率: 101.9032 cm^3
• 极化性: 40.388847 Å^3
• 极化表面积: 84.24 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: 2.98
• LOG S: -4.32
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 7