3-chloro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridin-2-amine

• ChemBase编号: 660102
• 分子式: C17H13ClFN3O
• 平均质量: 329.7560232
• 单一同位素质量: 329.07311795
• SMILES: c1(c(CNc2ncccc2Cl)cccn1)Oc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNc1ncccc1Cl
• InChI: InChI=1S/C17H13ClFN3O/c18-13-6-4-9-20-16(13)22-11-12-5-3-10-21-17(12)23-15-8-2-1-7-14(15)19/h1-10H,11H2,(H,20,22)
• InChIKey: JXKBNCOFVCIYAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-chloro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridin-2-amine
• 别名: 3-chloro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.445036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.083504
• LogD (pH = 7.4): 4.169872
• Log P: 4.171101
• 摩尔折射率: 88.4396 cm^3
• 极化性: 32.99826 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.63
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5