(E)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-2-phenyl-N-(pyridin-4-ylmethyl)ethene-1-sulfonamide

• ChemBase编号: 374143
• 分子式: C25H28N2O4S
• 平均质量: 452.56582
• 单一同位素质量: 452.17697839
• SMILES: S(=O)(=O)(N(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1)/C=C/c1ccccc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(S(=O)(=O)/C=C/c1ccccc1)Cc1ccncc1)C
• InChI: InChI=1S/C25H28N2O4S/c1-21(20-30-2)31-25-10-6-9-24(17-25)19-27(18-23-11-14-26-15-12-23)32(28,29)16-13-22-7-4-3-5-8-22/h3-17,21H,18-20H2,1-2H3/b16-13+
• InChIKey: WKVVZYQRXDCTCI-DTQAZKPQSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-2-phenyl-N-(pyridin-4-ylmethyl)ethene-1-sulfonamide
• IUPAC传统名: (E)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-2-phenyl-N-(pyridin-4-ylmethyl)ethenesulfonamide
• 别名: (E)-N-[3-(2-methoxy-1-methylethoxy)benzyl]-2-phenyl-N-(4-pyridinylmethyl)ethylenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.58148
• LogD (pH = 7.4): 3.689177
• Log P: 3.6907916
• 摩尔折射率: 126.7796 cm^3
• 极化性: 49.849487 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.79
• LOG S: -3.99
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9