4-[({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase编号: 456908
• 分子式: C22H17F3N2O4
• 平均质量: 430.3765896
• 单一同位素质量: 430.11404169
• SMILES: [n+]1([O-])ccc(C(=O)NCC2Oc3c(cc(c4cc(OC(F)(F)F)ccc4)cc3)C2)cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C22H17F3N2O4/c23-22(24,25)31-18-3-1-2-15(11-18)16-4-5-20-17(10-16)12-19(30-20)13-26-21(28)14-6-8-27(29)9-7-14/h1-11,19H,12-13H2,(H,26,28)
• InChIKey: CABOFJFSONLXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.178561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3917706
• LogD (pH = 7.4): 3.391775
• Log P: 3.391775
• 摩尔折射率: 102.927 cm^3
• 极化性: 40.471832 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -7.19
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5