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

• ChemBase编号: 748619
• 分子式: C25H29NO5S2
• 平均质量: 487.63146
• 单一同位素质量: 487.14871503
• SMILES: S(=O)(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(S(=O)(=O)c1ccc(cc1)OC)C1CCCC1
• InChI: InChI=1S/C25H29NO5S2/c1-29-21-10-12-23(13-11-21)33(27,28)26(20-6-3-4-7-20)17-19-9-14-24(30-2)25(16-19)31-18-22-8-5-15-32-22/h5,8-16,20H,3-4,6-7,17-18H2,1-2H3
• InChIKey: AEOUIAXHLKTUAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2701445
• LogD (pH = 7.4): 5.2701445
• Log P: 5.2701445
• 摩尔折射率: 129.9272 cm^3
• 极化性: 51.32411 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: 5.81
• LOG S: -4.88
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7