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

• ChemBase编号: 537796
• 分子式: C20H18F3NO3
• 平均质量: 377.3570296
• 单一同位素质量: 377.1238781
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)C3CC3)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1CC1)NCC1Oc2c(C1)cc(cc2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H18F3NO3/c21-20(22,23)27-16-3-1-2-13(9-16)14-6-7-18-15(8-14)10-17(26-18)11-24-19(25)12-4-5-12/h1-3,6-9,12,17H,4-5,10-11H2,(H,24,25)
• InChIKey: WGYXJASBIZXDPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.280669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.795226
• LogD (pH = 7.4): 4.795226
• Log P: 4.795226
• 摩尔折射率: 88.5003 cm^3
• 极化性: 36.275894 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.76
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5