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

• ChemBase编号: 483827
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(Cc1c(ccc(c1)C)O)C
• Canonical SMILES: CN(Cc1cc(C)ccc1O)CCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H23N3O/c1-13-7-8-17(23)15(11-13)12-22(3)10-9-18-20-16-6-4-5-14(2)19(16)21-18/h4-8,11,23H,9-10,12H2,1-3H3,(H,20,21)
• InChIKey: XWEBECSGIMBJEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.592367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23281303
• LogD (pH = 7.4): 2.0769203
• Log P: 3.1074107
• 摩尔折射率: 94.2135 cm^3
• 极化性: 37.23706 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -2.9
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5