N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide

• ChemBase编号: 833685
• 分子式: C23H26N2O5S2
• 平均质量: 474.59294
• 单一同位素质量: 474.12831394
• SMILES: S(=O)(=O)(N(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC)c1sccc1
• Canonical SMILES: COc1ccc(cc1OCC1CCOC1)CN(S(=O)(=O)c1cccs1)Cc1cccnc1
• InChI: InChI=1S/C23H26N2O5S2/c1-28-21-7-6-18(12-22(21)30-17-20-8-10-29-16-20)14-25(15-19-4-2-9-24-13-19)32(26,27)23-5-3-11-31-23/h2-7,9,11-13,20H,8,10,14-17H2,1H3
• InChIKey: PMWLFVRKBTWRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
• IUPAC传统名: N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
• 别名: N-[4-methoxy-3-(tetrahydro-3-furanylmethoxy)benzyl]-N-(3-pyridinylmethyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Log P: 2.9077728
• 摩尔折射率: 122.8634 cm^3
• 极化性: 48.656666 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: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8364213
• LogD (pH = 7.4): 2.9067774

Provided by Chembridge

• Log P: 2.37
• LOG S: -2.46
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 0