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

• ChemBase编号: 465113
• 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(OCCc2sccc2)ccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C25H29NO4S2/c1-20-9-11-25(12-10-20)32(27,28)26(19-23-7-3-14-29-23)18-21-5-2-6-22(17-21)30-15-13-24-8-4-16-31-24/h2,4-6,8-12,16-17,23H,3,7,13-15,18-19H2,1H3
• InChIKey: IBSONYWEWTZNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzenesulfonamide
• 别名: 4-methyl-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): 5.4514565
• LogD (pH = 7.4): 5.4514565
• Log P: 5.4514565
• 摩尔折射率: 128.7489 cm^3
• 极化性: 50.49527 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: -5.99
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9