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

• ChemBase编号: 528207
• 分子式: C22H17F3N2O4
• 平均质量: 430.3765896
• 单一同位素质量: 430.11404169
• SMILES: [n+]1(cc(C(=O)NCC2Oc3c(cc(c4cc(OC(F)(F)F)ccc4)cc3)C2)ccc1)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C22H17F3N2O4/c23-22(24,25)31-18-5-1-3-14(10-18)15-6-7-20-17(9-15)11-19(30-20)12-26-21(28)16-4-2-8-27(29)13-16/h1-10,13,19H,11-12H2,(H,26,28)
• InChIKey: CAAPBJNAYHTVRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.758102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.391772
• LogD (pH = 7.4): 3.3917732
• Log P: 3.391775
• 摩尔折射率: 102.927 cm^3
• 极化性: 40.472534 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: -7.16
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5