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

• ChemBase编号: 477567
• 分子式: C24H26FNO4S2
• 平均质量: 475.5959432
• 单一同位素质量: 475.12872854
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2sccc2)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C24H26FNO4S2/c25-20-8-10-24(11-9-20)32(27,28)26(18-22-6-2-13-29-22)17-19-4-1-5-21(16-19)30-14-12-23-7-3-15-31-23/h1,3-5,7-11,15-16,22H,2,6,12-14,17-18H2
• InChIKey: HBLIZPMFUUXGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzenesulfonamide
• 别名: 4-fluoro-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): 5.080737
• LogD (pH = 7.4): 5.080737
• Log P: 5.080737
• 摩尔折射率: 123.9241 cm^3
• 极化性: 48.425045 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: 5.56
• LOG S: -5.76
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9