N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide

• ChemBase编号: 223962
• 分子式: C24H23N5O4
• 平均质量: 445.47052
• 单一同位素质量: 445.17500424
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCc3c4c([nH]c3)ccc(c4)OC)cc2)n(ccn1)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)c[nH]2
• InChI: InChI=1S/C24H23N5O4/c1-29-12-11-25-22(29)21(30)15-3-5-17(6-4-15)28-24(32)23(31)26-10-9-16-14-27-20-8-7-18(33-2)13-19(16)20/h3-8,11-14,27H,9-10H2,1-2H3,(H,26,31)(H,28,32)
• InChIKey: BMVWXFAFINXHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]ethanediamide

登记号

• PubChem SID: 164279872
• PubChem CID: 49652621

理论计算性质

• Acid pKa: 10.8826685
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4676518
• LogD (pH = 7.4): 2.483272
• Log P: 2.4836128
• 摩尔折射率: 124.2563 cm^3
• 极化性: 47.64176 Å^3
• 极化表面积: 118.11 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