N,N-dimethyl-3-{3-[({2-[methyl(phenyl)amino]ethyl}carbamoyl)amino]phenyl}propanamide

• ChemBase编号: 728874
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(Nc1cc(CCC(=O)N(C)C)ccc1)NCCN(c1ccccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)CCC(=O)N(C)C)NCCN(c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-24(2)20(26)13-12-17-8-7-9-18(16-17)23-21(27)22-14-15-25(3)19-10-5-4-6-11-19/h4-11,16H,12-15H2,1-3H3,(H2,22,23,27)
• InChIKey: OMVZROGNBHPWHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.52202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.691355
• LogD (pH = 7.4): 2.7330196
• Log P: 2.733578
• 摩尔折射率: 110.5362 cm^3
• 极化性: 41.17485 Å^3
• 极化表面积: 64.68 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: 2.48
• LOG S: -4.0
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8