5-chloro-2-methoxy-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 566076
• 分子式: C27H27ClN2O5S2
• 平均质量: 559.09668
• 单一同位素质量: 558.10499165
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N(Cc1ncccc1)Cc1cc(c(cc1)OCCc1sccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(S(=O)(=O)c1cc(Cl)ccc1OC)Cc1ccccn1
• InChI: InChI=1S/C27H27ClN2O5S2/c1-33-25-11-9-21(28)17-27(25)37(31,32)30(19-22-6-3-4-13-29-22)18-20-8-10-24(26(16-20)34-2)35-14-12-23-7-5-15-36-23/h3-11,13,15-17H,12,14,18-19H2,1-2H3
• InChIKey: CLGYBYIOJAIRLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 5-chloro-2-methoxy-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: 5-chloro-2-methoxy-N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.3797364
• LogD (pH = 7.4): 5.3962064
• Log P: 5.396421
• 摩尔折射率: 145.1177 cm^3
• 极化性: 57.03426 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.02
• LOG S: -5.16
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 9