2-(azepan-1-yl)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 350611
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(c(CNC(=O)CN2CCCCCC2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(CN1CCCCCC1)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C20H23F2N3O2/c21-16-7-8-18(17(22)12-16)27-20-15(6-5-9-23-20)13-24-19(26)14-25-10-3-1-2-4-11-25/h5-9,12H,1-4,10-11,13-14H2,(H,24,26)
• InChIKey: CKPSSGQDVSPWOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.675964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8517725
• LogD (pH = 7.4): 2.6090493
• Log P: 3.2667704
• 摩尔折射率: 98.9774 cm^3
• 极化性: 37.69985 Å^3
• 极化表面积: 54.46 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: 3.78
• LOG S: -3.86
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6