N-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-N'-{[(propan-2-yl)carbamoyl]methyl}ethanediamide

• ChemBase编号: 223698
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCC(=O)NC(C)C)cc2)n(ccn1)C
• Canonical SMILES: CC(NC(=O)CNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C18H21N5O4/c1-11(2)21-14(24)10-20-17(26)18(27)22-13-6-4-12(5-7-13)15(25)16-19-8-9-23(16)3/h4-9,11H,10H2,1-3H3,(H,20,26)(H,21,24)(H,22,27)
• InChIKey: SWUXIEXIFNXDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-N'-{[(propan-2-yl)carbamoyl]methyl}ethanediamide
• IUPAC传统名: N-[(isopropylcarbamoyl)methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]ethanediamide

登记号

• PubChem SID: 164279608
• PubChem CID: 49652422

理论计算性质

• Acid pKa: 10.721157
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.1815258
• LogD (pH = 7.4): 0.19708973
• Log P: 0.19748749
• 摩尔折射率: 99.3099 cm^3
• 极化性: 37.135334 Å^3
• 极化表面积: 122.19 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