{3-[2-methoxy-6-(1-methyl-1H-1,3-benzodiazol-2-yl)phenoxy]propyl}dimethylamine

• ChemBase编号: 507854
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nc2c(n1C)cccc2)c1c(c(OC)ccc1)OCCCN(C)C
• Canonical SMILES: COc1cccc(c1OCCCN(C)C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-22(2)13-8-14-25-19-15(9-7-12-18(19)24-4)20-21-16-10-5-6-11-17(16)23(20)3/h5-7,9-12H,8,13-14H2,1-4H3
• InChIKey: AXJDVYJFKYJMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-methoxy-6-(1-methyl-1H-1,3-benzodiazol-2-yl)phenoxy]propyl}dimethylamine
• IUPAC传统名: {3-[2-methoxy-6-(1-methyl-1,3-benzodiazol-2-yl)phenoxy]propyl}dimethylamine
• 别名: 3-[2-methoxy-6-(1-methyl-1H-benzimidazol-2-yl)phenoxy]-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09894237
• LogD (pH = 7.4): 1.4174184
• Log P: 3.271212
• 摩尔折射率: 110.7777 cm^3
• 极化性: 40.66117 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 3.3
• LOG S: -3.48
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7