N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 459129
• 分子式: C21H21F2NO3
• 平均质量: 373.3931464
• 单一同位素质量: 373.14894998
• SMILES: c12c(cc(c3cc(c(cc3)C)F)cc2F)CC(O1)CNC(=O)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(F)cc(c2)c1ccc(c(c1)F)C
• InChI: InChI=1S/C21H21F2NO3/c1-12-4-5-13(9-17(12)22)14-7-15-8-16(27-20(15)18(23)10-14)11-24-21(25)19-3-2-6-26-19/h4-5,7,9-10,16,19H,2-3,6,8,11H2,1H3,(H,24,25)
• InChIKey: RQFVZBNKWQWWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• 别名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.073121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8267758
• LogD (pH = 7.4): 3.8267748
• Log P: 3.8267758
• 摩尔折射率: 97.2445 cm^3
• 极化性: 38.215153 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.46
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4