3-chloro-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}pyridin-2-amine

• ChemBase编号: 768484
• 分子式: C17H12ClF2N3O
• 平均质量: 347.7464864
• 单一同位素质量: 347.06369614
• SMILES: c1(c(CNc2ncccc2Cl)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: Clc1cccnc1NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H12ClF2N3O/c18-13-4-2-7-21-16(13)23-10-11-3-1-8-22-17(11)24-12-5-6-14(19)15(20)9-12/h1-9H,10H2,(H,21,23)
• InChIKey: XKEXLVMHUNDDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-chloro-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}pyridin-2-amine
• 别名: 3-chloro-N-{[2-(3,4-difluorophenoxy)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): 4.226196
• LogD (pH = 7.4): 4.312574
• Log P: 4.313803
• 摩尔折射率: 88.656 cm^3
• 极化性: 32.729664 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: 3.91
• LOG S: -5.08
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5