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

• ChemBase编号: 480604
• 分子式: C18H16ClN3O
• 平均质量: 325.79214
• 单一同位素质量: 325.09818983
• SMILES: c1(c(CNc2ncccc2Cl)cccn1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNc1ncccc1Cl
• InChI: InChI=1S/C18H16ClN3O/c1-13-6-2-3-9-16(13)23-18-14(7-4-11-21-18)12-22-17-15(19)8-5-10-20-17/h2-11H,12H2,1H3,(H,20,22)
• InChIKey: SSAOYSXTCWFLNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.445038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4542127
• LogD (pH = 7.4): 4.5405912
• Log P: 4.5418205
• 摩尔折射率: 93.2644 cm^3
• 极化性: 35.08109 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: 3.99
• LOG S: -4.98
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5