3-[({[5-(4-chlorophenyl)furan-2-yl]methyl}amino)methyl]-5-methanesulfonamido-N-(propan-2-yl)benzamide

• ChemBase编号: 538721
• 分子式: C23H26ClN3O4S
• 平均质量: 475.98824
• 单一同位素质量: 475.13325501
• SMILES: S(=O)(=O)(Nc1cc(C(=O)NC(C)C)cc(c1)CNCc1oc(cc1)c1ccc(cc1)Cl)C
• Canonical SMILES: CC(NC(=O)c1cc(CNCc2ccc(o2)c2ccc(cc2)Cl)cc(c1)NS(=O)(=O)C)C
• InChI: InChI=1S/C23H26ClN3O4S/c1-15(2)26-23(28)18-10-16(11-20(12-18)27-32(3,29)30)13-25-14-21-8-9-22(31-21)17-4-6-19(24)7-5-17/h4-12,15,25,27H,13-14H2,1-3H3,(H,26,28)
• InChIKey: YSOQMITYZHXZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[5-(4-chlorophenyl)furan-2-yl]methyl}amino)methyl]-5-methanesulfonamido-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-[({[5-(4-chlorophenyl)furan-2-yl]methyl}amino)methyl]-N-isopropyl-5-methanesulfonamidobenzamide
• 别名: 3-[({[5-(4-chlorophenyl)-2-furyl]methyl}amino)methyl]-N-isopropyl-5-[(methylsulfonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 9.002058
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9859629
• LogD (pH = 7.4): 2.473919
• Log P: 2.6012712
• 摩尔折射率: 125.9537 cm^3
• 极化性: 50.311104 Å^3
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.24
• LOG S: -5.52
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 7