N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzenesulfonamide

• ChemBase编号: 319946
• 分子式: C24H26N2O5S
• 平均质量: 454.53864
• 单一同位素质量: 454.15624294
• SMILES: S(=O)(=O)(N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(S(=O)(=O)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C24H26N2O5S/c1-29-24-14-19(9-10-23(24)31-21-11-13-30-18-21)16-26(17-20-6-5-12-25-15-20)32(27,28)22-7-3-2-4-8-22/h2-10,12,14-15,21H,11,13,16-18H2,1H3
• InChIKey: OZXQQVCTZIINNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzenesulfonamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzenesulfonamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7724342
• LogD (pH = 7.4): 2.8427908
• Log P: 2.8437862
• 摩尔折射率: 121.6141 cm^3
• 极化性: 48.099804 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.9
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 7