N-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-N'-[3-(methylamino)propyl]ethanediamide

• ChemBase编号: 224029
• 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)NCCCNC)cc2)n(ccn1)C
• Canonical SMILES: CNCCCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H21N5O3/c1-18-8-3-9-20-16(24)17(25)21-13-6-4-12(5-7-13)14(23)15-19-10-11-22(15)2/h4-7,10-11,18H,3,8-9H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: CBOXTFFIDUPATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-N'-[3-(methylamino)propyl]ethanediamide
• IUPAC传统名: N-[3-(methylamino)propyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]ethanediamide

登记号

• PubChem SID: 164279939
• PubChem CID: 49652677

理论计算性质

• Acid pKa: 10.982898
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.020215
• LogD (pH = 7.4): -2.4888659
• Log P: -0.18133569
• 摩尔折射率: 94.9288 cm^3
• 极化性: 35.5671 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 8
• 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