3-[2-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 741488
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(C(C1)(C)C)(CNC(=O)Nc1c(CCC(=O)NC)cccc1)c1ccccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-22(2)15-23(22,18-10-5-4-6-11-18)16-25-21(28)26-19-12-8-7-9-17(19)13-14-20(27)24-3/h4-12H,13-16H2,1-3H3,(H,24,27)(H2,25,26,28)
• InChIKey: QEDDLTXVXGKGMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC传统名: 3-[2-({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• 别名: 3-{2-[({[(2,2-dimethyl-1-phenylcyclopropyl)methyl]amino}carbonyl)amino]phenyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.284407
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.4795854
• LogD (pH = 7.4): 3.479585
• Log P: 3.4795854
• 摩尔折射率: 112.5807 cm^3
• 极化性: 42.990574 Å^3
• 极化表面积: 70.23 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: 2
• 质子供体: 3
• Log P: 3.45
• LOG S: -4.91
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 7