3-chloro-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 581839
• 分子式: C25H27ClN2O5S
• 平均质量: 503.01028
• 单一同位素质量: 502.13292065
• SMILES: S(=O)(=O)(N(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1OCC1CCOC1)CN(S(=O)(=O)c1cccc(c1)Cl)Cc1cccnc1
• InChI: InChI=1S/C25H27ClN2O5S/c1-31-24-8-7-19(12-25(24)33-18-21-9-11-32-17-21)15-28(16-20-4-3-10-27-14-20)34(29,30)23-6-2-5-22(26)13-23/h2-8,10,12-14,21H,9,11,15-18H2,1H3
• InChIKey: OOZABRTYXYVZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-chloro-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzenesulfonamide
• 别名: 3-chloro-N-[4-methoxy-3-(tetrahydro-3-furanylmethoxy)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): 3.4940276
• LogD (pH = 7.4): 3.5643842
• Log P: 3.5653796
• 摩尔折射率: 131.4025 cm^3
• 极化性: 51.831345 Å^3
• 极化表面积: 77.96 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: 7
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.34
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 8