5-(methoxymethyl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 595713
• 分子式: C23H20F3NO5
• 平均质量: 447.4038096
• 单一同位素质量: 447.12935741
• SMILES: c1(oc(cc1)COC)C(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1Oc2c(C1)cc(cc2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C23H20F3NO5/c1-29-13-18-6-8-21(30-18)22(28)27-12-19-11-16-9-15(5-7-20(16)31-19)14-3-2-4-17(10-14)32-23(24,25)26/h2-10,19H,11-13H2,1H3,(H,27,28)
• InChIKey: JRLLQUOYIXCERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.841713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.725629
• LogD (pH = 7.4): 4.725629
• Log P: 4.725629
• 摩尔折射率: 105.6071 cm^3
• 极化性: 42.167732 Å^3
• 极化表面积: 69.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -7.04
• 极化表面积: 69.93 Å^2
• 可自由旋转的化学键: 6