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

• ChemBase编号: 790439
• 分子式: C18H16ClN3O2
• 平均质量: 341.79154
• 单一同位素质量: 341.09310445
• SMILES: c1(c(CNc2ncccc2Cl)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNc1ncccc1Cl
• InChI: InChI=1S/C18H16ClN3O2/c1-23-15-8-2-3-9-16(15)24-18-13(6-4-11-21-18)12-22-17-14(19)7-5-10-20-17/h2-11H,12H2,1H3,(H,20,22)
• InChIKey: KHSJJJBYPPSOHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.445036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7831287
• LogD (pH = 7.4): 3.8694987
• Log P: 3.8707278
• 摩尔折射率: 94.6864 cm^3
• 极化性: 35.84072 Å^3
• 极化表面积: 56.27 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: 1
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 6