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

• ChemBase编号: 838569
• 分子式: C25H26F3NO4S2
• 平均质量: 525.6034496
• 单一同位素质量: 525.12553498
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2cscc2)ccc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccccc1S(=O)(=O)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1)(F)F
• InChI: InChI=1S/C25H26F3NO4S2/c26-25(27,28)23-8-1-2-9-24(23)35(30,31)29(17-22-7-4-12-32-22)16-20-5-3-6-21(15-20)33-13-10-19-11-14-34-18-19/h1-3,5-6,8-9,11,14-15,18,22H,4,7,10,12-13,16-17H2
• InChIKey: YSUYXFYYLMQUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2-(trifluoromethyl)benzenesulfonamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}-2-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.6834445
• LogD (pH = 7.4): 5.6834445
• Log P: 5.6834445
• 摩尔折射率: 129.7869 cm^3
• 极化性: 49.821583 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.8
• LOG S: -6.11
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9