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

• ChemBase编号: 690891
• 分子式: C14H13F2N3O2
• 平均质量: 293.2687264
• 单一同位素质量: 293.09758311
• SMILES: c1(c(CNC(=O)CN)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: NCC(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H13F2N3O2/c15-11-4-3-10(6-12(11)16)21-14-9(2-1-5-18-14)8-19-13(20)7-17/h1-6H,7-8,17H2,(H,19,20)
• InChIKey: AAHBNLNAKJDUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide
• 别名: N~1~-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.190283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3365642
• LogD (pH = 7.4): 0.34659886
• Log P: 1.1562072
• 摩尔折射率: 72.1651 cm^3
• 极化性: 27.444157 Å^3
• 极化表面积: 77.24 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.84
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5