2,2-dimethyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)oxane-4-carboxamide

• ChemBase编号: 427747
• 分子式: C24H26F3NO3
• 平均质量: 433.4633496
• 单一同位素质量: 433.18647836
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H26F3NO3/c1-23(2)13-16(10-11-30-23)22(29)28-14-17-12-15-6-5-8-19(21(15)31-17)18-7-3-4-9-20(18)24(25,26)27/h3-9,16-17H,10-14H2,1-2H3,(H,28,29)
• InChIKey: SCFCFCACASFSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)oxane-4-carboxamide
• 别名: 2,2-dimethyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.24709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5803237
• LogD (pH = 7.4): 4.580324
• Log P: 4.580324
• 摩尔折射率: 111.8122 cm^3
• 极化性: 43.599606 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.43
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4