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

• ChemBase编号: 823966
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1c(ccc(c1)C)O)C
• Canonical SMILES: Cc1ccc(c(c1)CN(Cc1nc2c(n1C)cccc2)C)O
• InChI: InChI=1S/C18H21N3O/c1-13-8-9-17(22)14(10-13)11-20(2)12-18-19-15-6-4-5-7-16(15)21(18)3/h4-10,22H,11-12H2,1-3H3
• InChIKey: BOSPBCQDKJXMAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3416288
• LogD (pH = 7.4): 2.9992316
• Log P: 3.2368114
• 摩尔折射率: 89.3696 cm^3
• 极化性: 35.4687 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4