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

• ChemBase编号: 498710
• 分子式: C26H31NO6S2
• 平均质量: 517.65744
• 单一同位素质量: 517.15927972
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2sccc2)ccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C26H31NO6S2/c1-30-25-11-10-24(17-26(25)31-2)35(28,29)27(19-22-8-4-13-32-22)18-20-6-3-7-21(16-20)33-14-12-23-9-5-15-34-23/h3,5-7,9-11,15-17,22H,4,8,12-14,18-19H2,1-2H3
• InChIKey: WMMBPSGDIIWPPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.6226926
• LogD (pH = 7.4): 4.6226926
• Log P: 4.6226926
• 摩尔折射率: 136.6341 cm^3
• 极化性: 53.796986 Å^3
• 极化表面积: 74.3 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: 5.29
• LOG S: -4.71
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 9