N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzenesulfonamide

• ChemBase编号: 519183
• 分子式: C24H27NO4S2
• 平均质量: 457.60548
• 单一同位素质量: 457.13815035
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2sccc2)ccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C24H27NO4S2/c26-31(27,24-11-2-1-3-12-24)25(19-22-9-5-14-28-22)18-20-7-4-8-21(17-20)29-15-13-23-10-6-16-30-23/h1-4,6-8,10-12,16-17,22H,5,9,13-15,18-19H2
• InChIKey: IOZYFWXRKVZITB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9380355
• LogD (pH = 7.4): 4.9380355
• Log P: 4.9380355
• 摩尔折射率: 123.7077 cm^3
• 极化性: 48.732292 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.4
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9