{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 682646
• 分子式: C18H18F2N4O
• 平均质量: 344.3585264
• 单一同位素质量: 344.14486766
• SMILES: n1(c(ncc1CNCc1c(Oc2cc(c(cc2)F)F)nccc1)C)C
• Canonical SMILES: Fc1ccc(cc1F)Oc1ncccc1CNCc1cnc(n1C)C
• InChI: InChI=1S/C18H18F2N4O/c1-12-23-11-14(24(12)2)10-21-9-13-4-3-7-22-18(13)25-15-5-6-16(19)17(20)8-15/h3-8,11,21H,9-10H2,1-2H3
• InChIKey: ZXPTYSGAGDDQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[(2,3-dimethylimidazol-4-yl)methyl]amine
• 别名: 1-[2-(3,4-difluorophenoxy)-3-pyridinyl]-N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23713826
• LogD (pH = 7.4): 2.1388543
• Log P: 2.5668159
• 摩尔折射率: 90.9185 cm^3
• 极化性: 34.25212 Å^3
• 极化表面积: 51.97 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.39
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6