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

• ChemBase编号: 341140
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)C1OCCC1)F
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C18H18FN3O3/c19-13-4-11-5-14(9-22-18(23)16-2-1-3-24-16)25-17(11)15(6-13)12-7-20-10-21-8-12/h4,6-8,10,14,16H,1-3,5,9H2,(H,22,23)
• InChIKey: DNLVDVGIGJEIIB-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}oxolane-2-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• 别名: N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.096913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.247126
• LogD (pH = 7.4): 1.2471411
• Log P: 1.2471421
• 摩尔折射率: 88.6512 cm^3
• 极化性: 35.02355 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.13
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4