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

• ChemBase编号: 351272
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)C1CC1)F
• Canonical SMILES: O=C(C1CC1)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C17H16FN3O2/c18-13-3-11-4-14(8-21-17(22)10-1-2-10)23-16(11)15(5-13)12-6-19-9-20-7-12/h3,5-7,9-10,14H,1-2,4,8H2,(H,21,22)
• InChIKey: UYGIXCQPBXDVCJ-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}cyclopropanecarboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide
• 别名: N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.58329
• LogD (pH = 7.4): 1.5833058
• Log P: 1.5833061
• 摩尔折射率: 82.3107 cm^3
• 极化性: 32.47186 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.95
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4