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

• ChemBase编号: 223551
• 分子式: C22H22N4O5
• 平均质量: 422.43388
• 单一同位素质量: 422.15901982
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCc3cc(c(cc3)OC)OC)cc2)n(ccn1)C
• Canonical SMILES: COc1cc(CNC(=O)C(=O)Nc2ccc(cc2)C(=O)c2nccn2C)ccc1OC
• InChI: InChI=1S/C22H22N4O5/c1-26-11-10-23-20(26)19(27)15-5-7-16(8-6-15)25-22(29)21(28)24-13-14-4-9-17(30-2)18(12-14)31-3/h4-12H,13H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: HDHFBMXIVJDEAJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279461
• PubChem CID: 49652313

理论计算性质

• Acid pKa: 10.806591
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9225571
• LogD (pH = 7.4): 1.9381534
• Log P: 1.9385183
• 摩尔折射率: 114.878 cm^3
• 极化性: 43.156715 Å^3
• 极化表面积: 111.55 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