N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-propanoylpyrrolidine-2-carboxamide

• ChemBase编号: 555178
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c1-2-18(25)24-12-6-9-16(24)19(26)23-13-14-7-5-11-22-20(14)27-17-10-4-3-8-15(17)21/h3-5,7-8,10-11,16H,2,6,9,12-13H2,1H3,(H,23,26)
• InChIKey: XWHHITCMKVBVPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.128968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3742628
• LogD (pH = 7.4): 2.3743167
• Log P: 2.3743174
• 摩尔折射率: 98.2024 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: 1.39
• LOG S: -3.1
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6