N,N-dimethyl-2-[2-({[(1-methyl-1H-imidazol-2-yl)methyl](propyl)carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 848178
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(Nc1c(CC(=O)N(C)C)cccc1)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Nc1ccccc1CC(=O)N(C)C)Cc1nccn1C
• InChI: InChI=1S/C19H27N5O2/c1-5-11-24(14-17-20-10-12-23(17)4)19(26)21-16-9-7-6-8-15(16)13-18(25)22(2)3/h6-10,12H,5,11,13-14H2,1-4H3,(H,21,26)
• InChIKey: PITFIYGRYNGUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-({[(1-methyl-1H-imidazol-2-yl)methyl](propyl)carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[2-({[(1-methylimidazol-2-yl)methyl](propyl)carbamoyl}amino)phenyl]acetamide
• 别名: N,N-dimethyl-2-[2-({[[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.993067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83696204
• LogD (pH = 7.4): 1.367467
• Log P: 1.3850965
• 摩尔折射率: 103.378 cm^3
• 极化性: 38.61279 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.58
• LOG S: -2.3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7