4-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)-N-phenylbenzamide

• ChemBase编号: 357718
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(Nc1ccccc1)c1ccc(CN(C(CC(=O)NC)C)C)cc1
• Canonical SMILES: CNC(=O)CC(N(Cc1ccc(cc1)C(=O)Nc1ccccc1)C)C
• InChI: InChI=1S/C20H25N3O2/c1-15(13-19(24)21-2)23(3)14-16-9-11-17(12-10-16)20(25)22-18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: VZVROELHSWHPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)-N-phenylbenzamide
• IUPAC传统名: 4-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)-N-phenylbenzamide
• 别名: 4-({methyl[1-methyl-3-(methylamino)-3-oxopropyl]amino}methyl)-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 14.167043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.58517885
• LogD (pH = 7.4): 1.0573721
• Log P: 2.554832
• 摩尔折射率: 102.0559 cm^3
• 极化性: 38.562386 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.59
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7