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

• ChemBase编号: 705932
• 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(OCCc2cscc2)ccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C24H27NO4S2/c26-31(27,24-9-2-1-3-10-24)25(18-23-8-5-13-28-23)17-21-6-4-7-22(16-21)29-14-11-20-12-15-30-19-20/h1-4,6-7,9-10,12,15-16,19,23H,5,8,11,13-14,17-18H2
• InChIKey: JLRVBCTUFOVMGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 123.8132 cm^3
• 极化性: 48.72915 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.805596
• LogD (pH = 7.4): 4.805596
• Log P: 4.805596

Provided by Chembridge

• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.37