{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 781043
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(n(c2c1cccc2)C)CNCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-26-18-10-4-3-9-17(18)25-21(26)15-23-14-16-8-7-13-24-22(16)28-20-12-6-5-11-19(20)27-2/h3-13,23H,14-15H2,1-2H3
• InChIKey: ZPFVGJGWYNRDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-[2-(2-methoxyphenoxy)-3-pyridinyl]-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0924358
• LogD (pH = 7.4): 3.4240808
• Log P: 3.5585694
• 摩尔折射率: 107.9134 cm^3
• 极化性: 43.18287 Å^3
• 极化表面积: 61.2 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.32
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6