{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}[(2-methyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 539380
• 分子式: C18H18F2N4O
• 平均质量: 344.3585264
• 单一同位素质量: 344.14486766
• SMILES: c1(c(Oc2c(CNCc3nc([nH]c3)C)cccn2)ccc(c1F)C)F
• Canonical SMILES: Cc1[nH]cc(n1)CNCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C18H18F2N4O/c1-11-5-6-15(17(20)16(11)19)25-18-13(4-3-7-22-18)8-21-9-14-10-23-12(2)24-14/h3-7,10,21H,8-9H2,1-2H3,(H,23,24)
• InChIKey: XCKZJLSJQQEERR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.445428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3006757
• LogD (pH = 7.4): 2.7461212
• Log P: 3.0180318
• 摩尔折射率: 90.6633 cm^3
• 极化性: 34.257492 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 1.88
• LOG S: -4.46
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6