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

• ChemBase编号: 704819
• 分子式: C18H18F2N4O
• 平均质量: 344.3585264
• 单一同位素质量: 344.14486766
• SMILES: c1(c(CNC(Cn2cncc2)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC(Cn1cncc1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N4O/c1-13(11-24-8-7-21-12-24)23-10-14-3-2-6-22-18(14)25-15-4-5-16(19)17(20)9-15/h2-9,12-13,23H,10-11H2,1H3
• InChIKey: VHBDYOAZFRZDNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14099899
• LogD (pH = 7.4): 1.852873
• Log P: 3.0175726
• 摩尔折射率: 90.4955 cm^3
• 极化性: 34.32954 Å^3
• 极化表面积: 51.97 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: 2.4
• LOG S: -2.75
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7