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

• ChemBase编号: 364893
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCC1Oc2c(c3cncnc3)cc(cc2C1)F
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1)C
• InChI: InChI=1S/C21H21FN4O3/c1-12(2)3-16-7-19(26-29-16)21(27)25-10-17-5-13-4-15(22)6-18(20(13)28-17)14-8-23-11-24-9-14/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H,25,27)
• InChIKey: RWIWZNRQWNIRPP-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}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-isobutyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.3790245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8617353
• LogD (pH = 7.4): 2.8617473
• Log P: 2.8617516
• 摩尔折射率: 105.4753 cm^3
• 极化性: 40.35993 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.97
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5