N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 633818
• 分子式: C23H31NO6S2
• 平均质量: 481.62534
• 单一同位素质量: 481.15927972
• SMILES: S(=O)(=O)(N(Cc1cc(c(c(c1)OC)OCC1OCCC1)OC)C1CCCC1)c1sccc1
• Canonical SMILES: COc1cc(cc(c1OCC1CCCO1)OC)CN(S(=O)(=O)c1cccs1)C1CCCC1
• InChI: InChI=1S/C23H31NO6S2/c1-27-20-13-17(14-21(28-2)23(20)30-16-19-9-5-11-29-19)15-24(18-7-3-4-8-18)32(25,26)22-10-6-12-31-22/h6,10,12-14,18-19H,3-5,7-9,11,15-16H2,1-2H3
• InChIKey: RWDBMLWUGORCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}thiophene-2-sulfonamide
• 别名: N-cyclopentyl-N-[3,5-dimethoxy-4-(tetrahydro-2-furanylmethoxy)benzyl]-2-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9978168
• LogD (pH = 7.4): 3.9978168
• Log P: 3.9978168
• 摩尔折射率: 122.9451 cm^3
• 极化性: 49.145344 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.95
• LOG S: -2.34
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 7