2,6-difluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide

• ChemBase编号: 864634
• 分子式: C24H25F2NO4S2
• 平均质量: 493.5864064
• 单一同位素质量: 493.11930673
• SMILES: S(=O)(=O)(c1c(F)cccc1F)N(CC1OCCC1)Cc1cc(OCCc2sccc2)ccc1
• Canonical SMILES: Fc1cccc(c1S(=O)(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1)F
• InChI: InChI=1S/C24H25F2NO4S2/c25-22-9-2-10-23(26)24(22)33(28,29)27(17-20-7-3-12-30-20)16-18-5-1-6-19(15-18)31-13-11-21-8-4-14-32-21/h1-2,4-6,8-10,14-15,20H,3,7,11-13,16-17H2
• InChIKey: MAPLOLKFQIFWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 2,6-difluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzenesulfonamide
• 别名: 2,6-difluoro-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): 5.223439
• LogD (pH = 7.4): 5.223439
• Log P: 5.223439
• 摩尔折射率: 124.1405 cm^3
• 极化性: 48.15618 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: 5.71
• LOG S: -5.74
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9