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

• ChemBase编号: 682552
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(Cc1oc(cc1)CO)C
• Canonical SMILES: OCc1ccc(o1)CN(Cc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C17H21N3O2/c1-11-6-15-16(7-12(11)2)19-17(18-15)9-20(3)8-13-4-5-14(10-21)22-13/h4-7,21H,8-10H2,1-3H3,(H,18,19)
• InChIKey: NABNIYLEBXSUMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.953011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1394427
• LogD (pH = 7.4): 2.1826258
• Log P: 2.238281
• 摩尔折射率: 86.6175 cm^3
• 极化性: 34.135193 Å^3
• 极化表面积: 65.29 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: 2.25
• LOG S: -2.3
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 5