N-cyclopentyl-3,4-difluoro-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzene-1-sulfonamide

• ChemBase编号: 353043
• 分子式: C24H25F2NO4S2
• 平均质量: 493.5864064
• 单一同位素质量: 493.11930673
• SMILES: S(=O)(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(S(=O)(=O)c1ccc(c(c1)F)F)C1CCCC1
• InChI: InChI=1S/C24H25F2NO4S2/c1-30-23-11-8-17(13-24(23)31-16-19-7-4-12-32-19)15-27(18-5-2-3-6-18)33(28,29)20-9-10-21(25)22(26)14-20/h4,7-14,18H,2-3,5-6,15-16H2,1H3
• InChIKey: BMZDSSAWTIUSOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3,4-difluoro-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzene-1-sulfonamide
• IUPAC传统名: N-cyclopentyl-3,4-difluoro-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzenesulfonamide
• 别名: N-cyclopentyl-3,4-difluoro-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7132196
• LogD (pH = 7.4): 5.7132196
• Log P: 5.7132196
• 摩尔折射率: 123.8968 cm^3
• 极化性: 48.21192 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.86
• LOG S: -5.83
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7