(E)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-2-phenyl-N-(pyridin-2-ylmethyl)ethene-1-sulfonamide

• ChemBase编号: 442487
• 分子式: C26H28N2O4S
• 平均质量: 464.57652
• 单一同位素质量: 464.17697839
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(OCC2COCC2)ccc1)/C=C/c1ccccc1
• Canonical SMILES: O=S(=O)(N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1)/C=C/c1ccccc1
• InChI: InChI=1S/C26H28N2O4S/c29-33(30,16-13-22-7-2-1-3-8-22)28(19-25-10-4-5-14-27-25)18-23-9-6-11-26(17-23)32-21-24-12-15-31-20-24/h1-11,13-14,16-17,24H,12,15,18-21H2/b16-13+
• InChIKey: VASIUJJBHUIVFO-DTQAZKPQSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-2-phenyl-N-(pyridin-2-ylmethyl)ethene-1-sulfonamide
• IUPAC传统名: (E)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-2-phenyl-N-(pyridin-2-ylmethyl)ethenesulfonamide
• 别名: (E)-2-phenyl-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]ethylenesulfonamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4047537
• LogD (pH = 7.4): 3.4212244
• Log P: 3.4214387
• 摩尔折射率: 129.3888 cm^3
• 极化性: 50.96368 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.56
• LOG S: -4.43
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9