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

• ChemBase编号: 730971
• 分子式: C24H27F2NO3
• 平均质量: 415.4728864
• 单一同位素质量: 415.19590017
• SMILES: c12c(cc(c3cc(c(cc3)C)F)cc2F)CC(O1)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Cc2c(O1)c(F)cc(c2)c1ccc(c(c1)F)C
• InChI: InChI=1S/C24H27F2NO3/c1-14-4-5-15(10-20(14)25)17-8-18-9-19(30-22(18)21(26)11-17)13-27-23(28)16-6-7-29-24(2,3)12-16/h4-5,8,10-11,16,19H,6-7,9,12-13H2,1-3H3,(H,27,28)
• InChIKey: XCWFSPUEBGMAHA-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}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.620456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.501301
• LogD (pH = 7.4): 4.501301
• Log P: 4.501301
• 摩尔折射率: 111.3125 cm^3
• 极化性: 43.723858 Å^3
• 极化表面积: 47.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.9
• 极化表面积: 47.56 Å^2