{2-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-6-methoxyphenoxy]ethyl}dimethylamine

• ChemBase编号: 841138
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nc2c([nH]1)cc(c(c2)C)C)c1c(c(OC)ccc1)OCCN(C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)c1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H25N3O2/c1-13-11-16-17(12-14(13)2)22-20(21-16)15-7-6-8-18(24-5)19(15)25-10-9-23(3)4/h6-8,11-12H,9-10H2,1-5H3,(H,21,22)
• InChIKey: ZEXQOSJXDWCAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-6-methoxyphenoxy]ethyl}dimethylamine
• IUPAC传统名: {2-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-6-methoxyphenoxy]ethyl}dimethylamine
• 别名: 2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-methoxyphenoxy]-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 11.591113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7762077
• LogD (pH = 7.4): 2.7335684
• Log P: 4.014419
• 摩尔折射率: 111.098 cm^3
• 极化性: 40.57972 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 3.88
• LOG S: -3.98
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6