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

• ChemBase编号: 818857
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(nc2c(n1C)cccc2)c1c(c(OC)ccc1)OCCN(C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-21(2)12-13-24-18-14(8-7-11-17(18)23-4)19-20-15-9-5-6-10-16(15)22(19)3/h5-11H,12-13H2,1-4H3
• InChIKey: AKKVNKAEKXCXSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1630542
• LogD (pH = 7.4): 1.9349773
• Log P: 3.2112522
• 摩尔折射率: 105.9123 cm^3
• 极化性: 38.8146 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.08
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6