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

• ChemBase编号: 660198
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: S(=O)(=O)(Nc1cc(C(=O)Nc2ccccc2)cc(c1)CNCc1ccc(cc1)C(C)C)C
• Canonical SMILES: CC(c1ccc(cc1)CNCc1cc(cc(c1)C(=O)Nc1ccccc1)NS(=O)(=O)C)C
• InChI: InChI=1S/C25H29N3O3S/c1-18(2)21-11-9-19(10-12-21)16-26-17-20-13-22(15-24(14-20)28-32(3,30)31)25(29)27-23-7-5-4-6-8-23/h4-15,18,26,28H,16-17H2,1-3H3,(H,27,29)
• InChIKey: CMWAKWLZTGZYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-phenyl-5-[({[4-(propan-2-yl)phenyl]methyl}amino)methyl]benzamide
• IUPAC传统名: 3-({[(4-isopropylphenyl)methyl]amino}methyl)-5-methanesulfonamido-N-phenylbenzamide
• 别名: 3-{[(4-isopropylbenzyl)amino]methyl}-5-[(methylsulfonyl)amino]-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 9.051535
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3654914
• LogD (pH = 7.4): 3.0784903
• Log P: 3.6127279
• 摩尔折射率: 130.3261 cm^3
• 极化性: 50.324314 Å^3
• 极化表面积: 87.3 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: 4
• 质子供体: 3
• Log P: 3.63
• LOG S: -5.32
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7