3-(3-{[benzyl(cyclobutylmethyl)carbamoyl]amino}phenyl)-N-methylpropanamide

• ChemBase编号: 781628
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N(Cc1ccccc1)CC1CCC1)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)N(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C23H29N3O2/c1-24-22(27)14-13-18-9-6-12-21(15-18)25-23(28)26(17-20-10-5-11-20)16-19-7-3-2-4-8-19/h2-4,6-9,12,15,20H,5,10-11,13-14,16-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: XNJXDANNOXIMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[benzyl(cyclobutylmethyl)carbamoyl]amino}phenyl)-N-methylpropanamide
• IUPAC传统名: 3-(3-{[benzyl(cyclobutylmethyl)carbamoyl]amino}phenyl)-N-methylpropanamide
• 别名: 3-[3-({[benzyl(cyclobutylmethyl)amino]carbonyl}amino)phenyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.330574
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7734323
• LogD (pH = 7.4): 3.7734318
• Log P: 3.7734323
• 摩尔折射率: 113.1742 cm^3
• 极化性: 42.98933 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.57
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8