N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(2-oxoazepan-1-yl)acetamide

• ChemBase编号: 458546
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)CCCCC1)CC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(CN1CCCCCC1=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c21-16-8-3-4-9-17(16)27-20-15(7-6-11-22-20)13-23-18(25)14-24-12-5-1-2-10-19(24)26/h3-4,6-9,11H,1-2,5,10,12-14H2,(H,23,25)
• InChIKey: BNQYTFLMHPNEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(2-oxoazepan-1-yl)acetamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(2-oxoazepan-1-yl)acetamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(2-oxoazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.1849785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1721134
• LogD (pH = 7.4): 2.1721675
• Log P: 2.1721683
• 摩尔折射率: 98.3865 cm^3
• 极化性: 37.716923 Å^3
• 极化表面积: 71.53 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: 1.68
• LOG S: -3.34
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6