2-methoxy-6-({methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)phenol

• ChemBase编号: 770485
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(Cc1c(c(OC)ccc1)O)C
• Canonical SMILES: COc1cccc(c1O)CN(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C18H21N3O2/c1-12-7-8-14-15(9-12)20-17(19-14)11-21(2)10-13-5-4-6-16(23-3)18(13)22/h4-9,22H,10-11H2,1-3H3,(H,19,20)
• InChIKey: UYJJJTLMQOACAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2046795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2232423
• LogD (pH = 7.4): 2.7676923
• Log P: 2.9319205
• 摩尔折射率: 90.9361 cm^3
• 极化性: 36.192192 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.85
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5