N-[2-(dimethylamino)ethyl]-N'-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide

• ChemBase编号: 223764
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCN(C)C)cc2)n(ccn1)C
• Canonical SMILES: CN(CCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C17H21N5O3/c1-21(2)10-8-19-16(24)17(25)20-13-6-4-12(5-7-13)14(23)15-18-9-11-22(15)3/h4-7,9,11H,8,10H2,1-3H3,(H,19,24)(H,20,25)
• InChIKey: LNRZUHOICIWFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N'-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]ethanediamide

登记号

• PubChem SID: 164279674
• PubChem CID: 49652472

理论计算性质

• Acid pKa: 10.869491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.112174
• LogD (pH = 7.4): -0.3224784
• Log P: 0.5480323
• 摩尔折射率: 95.3581 cm^3
• 极化性: 35.5671 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds