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

• ChemBase编号: 708886
• 分子式: C25H29NO4S2
• 平均质量: 471.63206
• 单一同位素质量: 471.15380041
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2cscc2)ccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C25H29NO4S2/c1-20-7-9-25(10-8-20)32(27,28)26(18-24-6-3-13-29-24)17-22-4-2-5-23(16-22)30-14-11-21-12-15-31-19-21/h2,4-5,7-10,12,15-16,19,24H,3,6,11,13-14,17-18H2,1H3
• InChIKey: LULFCFLEMRYVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzenesulfonamide
• 别名: 4-methyl-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-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): 5.3190174
• LogD (pH = 7.4): 5.3190174
• Log P: 5.3190174
• 摩尔折射率: 128.8544 cm^3
• 极化性: 50.492123 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.92
• LOG S: -5.95
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9