N-(3,4-dimethylphenyl)-2-{methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}acetamide

• ChemBase编号: 661731
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(c(ncc1)CCCN(CC(=O)Nc1cc(c(cc1)C)C)C)C
• Canonical SMILES: CN(CC(=O)Nc1ccc(c(c1)C)C)CCCc1nccn1C
• InChI: InChI=1S/C18H26N4O/c1-14-7-8-16(12-15(14)2)20-18(23)13-21(3)10-5-6-17-19-9-11-22(17)4/h7-9,11-12H,5-6,10,13H2,1-4H3,(H,20,23)
• InChIKey: KGPPPACAJUFOLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-2-{methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}acetamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-2-{methyl[3-(1-methylimidazol-2-yl)propyl]amino}acetamide
• 别名: N-(3,4-dimethylphenyl)-2-{methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}acetamide

理论计算性质

JChem

• 摩尔折射率: 95.6779 cm^3
• 极化性: 35.72216 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.818094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6273374
• LogD (pH = 7.4): 1.8623967
• Log P: 2.557817

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.4