N-cyclopentyl-N-({4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 785650
• 分子式: C25H28FNO5S2
• 平均质量: 505.6219232
• 单一同位素质量: 505.13929322
• SMILES: S(=O)(=O)(N(Cc1cc(c(c(c1)OC)OCc1cc(F)ccc1)OC)C1CCCC1)c1sccc1
• Canonical SMILES: COc1cc(cc(c1OCc1cccc(c1)F)OC)CN(S(=O)(=O)c1cccs1)C1CCCC1
• InChI: InChI=1S/C25H28FNO5S2/c1-30-22-14-19(15-23(31-2)25(22)32-17-18-7-5-8-20(26)13-18)16-27(21-9-3-4-10-21)34(28,29)24-11-6-12-33-24/h5-8,11-15,21H,3-4,9-10,16-17H2,1-2H3
• InChIKey: NYJNSOWUTOVDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-cyclopentyl-N-({4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl}methyl)thiophene-2-sulfonamide
• 别名: N-cyclopentyl-N-{4-[(3-fluorobenzyl)oxy]-3,5-dimethoxybenzyl}-2-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.446403
• LogD (pH = 7.4): 5.446403
• Log P: 5.446403
• 摩尔折射率: 129.5194 cm^3
• 极化性: 51.057453 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.5
• LOG S: -4.27
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7