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

• ChemBase编号: 656194
• 分子式: C20H15F3N2O3S
• 平均质量: 420.4049096
• 单一同位素质量: 420.07554801
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4cc(OC(F)(F)F)ccc4)cc3)C2)scnc1
• Canonical SMILES: O=C(c1cncs1)NCC1Oc2c(C1)cc(cc2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H15F3N2O3S/c21-20(22,23)28-15-3-1-2-12(7-15)13-4-5-17-14(6-13)8-16(27-17)9-25-19(26)18-10-24-11-29-18/h1-7,10-11,16H,8-9H2,(H,25,26)
• InChIKey: ZMKKMDWXOWFVQQ-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)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.59444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.660832
• LogD (pH = 7.4): 4.660834
• Log P: 4.6608367
• 摩尔折射率: 96.7641 cm^3
• 极化性: 38.74177 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.69
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5