N-{[5-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 525820
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: c1(noc2c1CCCC2)C(=O)NCC1Oc2c(c3ncccn3)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ncccn1)CNC(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C21H19FN4O3/c22-13-8-12-9-14(28-19(12)16(10-13)20-23-6-3-7-24-20)11-25-21(27)18-15-4-1-2-5-17(15)29-26-18/h3,6-8,10,14H,1-2,4-5,9,11H2,(H,25,27)
• InChIKey: CYRLUPAJKJPXRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-{[5-fluoro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.473261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1991892
• LogD (pH = 7.4): 3.199196
• Log P: 3.1991997
• 摩尔折射率: 114.4406 cm^3
• 极化性: 38.920204 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.83
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4