N,N-dimethyl-N'-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanediamide

• ChemBase编号: 608704
• 分子式: C22H23F3N2O4
• 平均质量: 436.4242296
• 单一同位素质量: 436.16099189
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)CCC(=O)N(C)C)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CCC(=O)N(C)C)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C22H23F3N2O4/c1-27(2)21(29)9-8-20(28)26-13-18-12-16-10-15(6-7-19(16)30-18)14-4-3-5-17(11-14)31-22(23,24)25/h3-7,10-11,18H,8-9,12-13H2,1-2H3,(H,26,28)
• InChIKey: BBBDZJDYSOJEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-N'-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanediamide
• IUPAC传统名: N,N-dimethyl-N'-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)succinamide
• 别名: N,N-dimethyl-N'-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.380673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4807022
• LogD (pH = 7.4): 3.4807022
• Log P: 3.4807022
• 摩尔折射率: 103.61 cm^3
• 极化性: 41.93155 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.29
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7