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

• ChemBase编号: 341575
• 分子式: C25H29NO5S2
• 平均质量: 487.63146
• 单一同位素质量: 487.14871503
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2cscc2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C25H29NO5S2/c1-29-22-7-9-25(10-8-22)33(27,28)26(18-24-6-3-13-30-24)17-21-4-2-5-23(16-21)31-14-11-20-12-15-32-19-20/h2,4-5,7-10,12,15-16,19,24H,3,6,11,13-14,17-18H2,1H3
• InChIKey: GRDVYRUIAVZEOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6479244
• LogD (pH = 7.4): 4.6479244
• Log P: 4.6479244
• 摩尔折射率: 130.2764 cm^3
• 极化性: 51.258217 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.59
• LOG S: -5.15
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 9