{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[1-(dimethylamino)propan-2-yl]amine

• ChemBase编号: 861401
• 分子式: C17H21F2N3O
• 平均质量: 321.3649464
• 单一同位素质量: 321.16526875
• SMILES: c1(c(CNC(CN(C)C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CN(CC(NCc1cccnc1Oc1ccc(c(c1)F)F)C)C
• InChI: InChI=1S/C17H21F2N3O/c1-12(11-22(2)3)21-10-13-5-4-8-20-17(13)23-14-6-7-15(18)16(19)9-14/h4-9,12,21H,10-11H2,1-3H3
• InChIKey: POGGACZFUWJRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[1-(dimethylamino)propan-2-yl]amine
• IUPAC传统名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}[1-(dimethylamino)propan-2-yl]amine
• 别名: N~2~-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-N~1~,N~1~-dimethylpropane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15097857
• LogD (pH = 7.4): 1.4479386
• Log P: 3.1292903
• 摩尔折射率: 86.5741 cm^3
• 极化性: 33.181213 Å^3
• 极化表面积: 37.39 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.96
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7