3,4-dimethoxy-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 459798
• 分子式: C27H33N3O6S
• 平均质量: 527.63242
• 单一同位素质量: 527.20900679
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(OCCN2CCOCC2)ccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)S(=O)(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C27H33N3O6S/c1-33-26-10-9-25(19-27(26)34-2)37(31,32)30(21-23-7-3-4-11-28-23)20-22-6-5-8-24(18-22)36-17-14-29-12-15-35-16-13-29/h3-11,18-19H,12-17,20-21H2,1-2H3
• InChIKey: MTKLYKFXWOAMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3,4-dimethoxy-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: 3,4-dimethoxy-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.4663622
• LogD (pH = 7.4): 2.5943053
• Log P: 2.6665046
• 摩尔折射率: 141.0386 cm^3
• 极化性: 55.83568 Å^3
• 极化表面积: 90.43 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: 9
• 质子供体: 0
• Log P: 3.08
• LOG S: -1.29
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 9