N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]naphthalene-2-sulfonamide

• ChemBase编号: 623828
• 分子式: C26H28N2O4S
• 平均质量: 464.57652
• 单一同位素质量: 464.17697839
• SMILES: S(=O)(=O)(c1cc2c(cc1)cccc2)NCC(Oc1cc(CN(Cc2cocc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC(CNS(=O)(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C26H28N2O4S/c1-20(16-27-33(29,30)26-11-10-23-7-3-4-8-24(23)15-26)32-25-9-5-6-21(14-25)17-28(2)18-22-12-13-31-19-22/h3-15,19-20,27H,16-18H2,1-2H3
• InChIKey: ARJJYLBYHUENNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]naphthalene-2-sulfonamide
• IUPAC传统名: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]naphthalene-2-sulfonamide
• 别名: N-[2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2-naphthalenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.070948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3709269
• LogD (pH = 7.4): 4.1035466
• Log P: 4.6591697
• 摩尔折射率: 130.2025 cm^3
• 极化性: 52.411976 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.77
• LOG S: -4.36
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9