N-cyclopentyl-2,5-dimethoxy-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzene-1-sulfonamide

• ChemBase编号: 739415
• 分子式: C26H31NO6S2
• 平均质量: 517.65744
• 单一同位素质量: 517.15927972
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(S(=O)(=O)c1cc(OC)ccc1OC)C1CCCC1
• InChI: InChI=1S/C26H31NO6S2/c1-30-21-11-13-24(32-3)26(16-21)35(28,29)27(20-7-4-5-8-20)17-19-10-12-23(31-2)25(15-19)33-18-22-9-6-14-34-22/h6,9-16,20H,4-5,7-8,17-18H2,1-3H3
• InChIKey: YDKCXYAHLZTZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2,5-dimethoxy-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzene-1-sulfonamide
• IUPAC传统名: N-cyclopentyl-2,5-dimethoxy-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzenesulfonamide
• 别名: N-cyclopentyl-2,5-dimethoxy-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.112473
• LogD (pH = 7.4): 5.112473
• Log P: 5.112473
• 摩尔折射率: 136.3904 cm^3
• 极化性: 53.860237 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.38
• LOG S: -4.67
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 7