N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)quinoline-8-sulfonamide

• ChemBase编号: 400273
• 分子式: C27H28N2O4S2
• 平均质量: 508.65222
• 单一同位素质量: 508.14904939
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N(CC1OCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C27H28N2O4S2/c30-35(31,26-10-2-6-23-7-3-13-28-27(23)26)29(19-25-9-4-14-32-25)18-22-5-1-8-24(17-22)33-15-11-21-12-16-34-20-21/h1-3,5-8,10,12-13,16-17,20,25H,4,9,11,14-15,18-19H2
• InChIKey: NEFCFOUMENGVJE-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)quinoline-8-sulfonamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)quinoline-8-sulfonamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}-8-quinolinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.963247
• LogD (pH = 7.4): 4.9632506
• Log P: 4.9632506
• 摩尔折射率: 137.7345 cm^3
• 极化性: 55.343296 Å^3
• 极化表面积: 68.73 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: 6
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.23
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9