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

• ChemBase编号: 352176
• 分子式: C28H30N2O6S2
• 平均质量: 554.6776
• 单一同位素质量: 554.15452869
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N(Cc1ncccc1)Cc1cc(c(cc1)OCCc1sccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(S(=O)(=O)c1cc(OC)ccc1OC)Cc1ccccn1
• InChI: InChI=1S/C28H30N2O6S2/c1-33-23-10-12-26(34-2)28(18-23)38(31,32)30(20-22-7-4-5-14-29-22)19-21-9-11-25(27(17-21)35-3)36-15-13-24-8-6-16-37-24/h4-12,14,16-18H,13,15,19-20H2,1-3H3
• InChIKey: KQKRIBVHDCMQQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.6180205
• LogD (pH = 7.4): 4.6344905
• Log P: 4.634705
• 摩尔折射率: 146.7761 cm^3
• 极化性: 57.67416 Å^3
• 极化表面积: 87.19 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.12
• 极化表面积: 87.19 Å^2
• 可自由旋转的化学键: 9