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

• ChemBase编号: 571747
• 分子式: C24H26ClNO4S2
• 平均质量: 492.05054
• 单一同位素质量: 491.099178
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2sccc2)ccc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1S(=O)(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C24H26ClNO4S2/c25-23-10-1-2-11-24(23)32(27,28)26(18-21-8-4-13-29-21)17-19-6-3-7-20(16-19)30-14-12-22-9-5-15-31-22/h1-3,5-7,9-11,15-16,21H,4,8,12-14,17-18H2
• InChIKey: HTQZWYNOAXWSLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 2-chloro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzenesulfonamide
• 别名: 2-chloro-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): 5.54208
• LogD (pH = 7.4): 5.54208
• Log P: 5.54208
• 摩尔折射率: 128.5125 cm^3
• 极化性: 50.650852 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: 5.83
• LOG S: -5.23
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9