N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)quinoline-8-sulfonamide

• ChemBase编号: 474307
• 分子式: C31H32N2O5S
• 平均质量: 544.66118
• 单一同位素质量: 544.20319313
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(S(=O)(=O)c1cccc2c1nccc2)CC1CCCO1
• InChI: InChI=1S/C31H32N2O5S/c1-36-29-17-22(13-14-28(29)38-27-18-24-7-2-3-8-25(24)19-27)20-33(21-26-11-6-16-37-26)39(34,35)30-12-4-9-23-10-5-15-32-31(23)30/h2-5,7-10,12-15,17,26-27H,6,11,16,18-21H2,1H3
• InChIKey: XUTSTUVPJPPMFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)quinoline-8-sulfonamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)quinoline-8-sulfonamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)-8-quinolinesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.124789
• LogD (pH = 7.4): 5.124793
• Log P: 5.124793
• 摩尔折射率: 150.0717 cm^3
• 极化性: 60.253777 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.4
• LOG S: -5.1
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 7