[2-(2,5-dimethylphenoxy)ethyl](methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 456254
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(nc2c(n1C)cccc2)CN(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCN(Cc1nc2c(n1C)cccc2)C)C
• InChI: InChI=1S/C20H25N3O/c1-15-9-10-16(2)19(13-15)24-12-11-22(3)14-20-21-17-7-5-6-8-18(17)23(20)4/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: RKIFPLBTMGWUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,5-dimethylphenoxy)ethyl](methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: [2-(2,5-dimethylphenoxy)ethyl](methyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 2-(2,5-dimethylphenoxy)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.388667
• LogD (pH = 7.4): 3.9218974
• Log P: 4.168636
• 摩尔折射率: 98.3695 cm^3
• 极化性: 39.16237 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.35
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6