5-chloro-2-methoxy-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 341665
• 分子式: C25H27ClN2O6S
• 平均质量: 519.00968
• 单一同位素质量: 518.12783527
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(S(=O)(=O)c1cc(Cl)ccc1OC)Cc1cccnc1
• InChI: InChI=1S/C25H27ClN2O6S/c1-31-23-8-6-20(26)13-25(23)35(29,30)28(16-19-4-3-10-27-14-19)15-18-5-7-22(24(12-18)32-2)34-21-9-11-33-17-21/h3-8,10,12-14,21H,9,11,15-17H2,1-2H3
• InChIKey: CHHWVGOTWXFIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 5-chloro-2-methoxy-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzenesulfonamide
• 别名: 5-chloro-2-methoxy-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2188077
• LogD (pH = 7.4): 3.2891643
• Log P: 3.2901597
• 摩尔折射率: 132.8821 cm^3
• 极化性: 52.531857 Å^3
• 极化表面积: 87.19 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: 8
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.49
• 极化表面积: 87.19 Å^2
• 可自由旋转的化学键: 7