N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)propanamide

• ChemBase编号: 324455
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)C(N1CCOCC1)C)F
• Canonical SMILES: O=C(C(N1CCOCC1)C)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C20H23FN4O3/c1-13(25-2-4-27-5-3-25)20(26)24-11-17-7-14-6-16(21)8-18(19(14)28-17)15-9-22-12-23-10-15/h6,8-10,12-13,17H,2-5,7,11H2,1H3,(H,24,26)
• InChIKey: SWFFTPOWRPFQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)propanamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)propanamide
• 别名: N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-morpholinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.369719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.67110306
• LogD (pH = 7.4): 1.0378596
• Log P: 1.0452721
• 摩尔折射率: 101.9089 cm^3
• 极化性: 40.223946 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.21
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5