N-(5-hydroxynaphthalen-1-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide

• ChemBase编号: 222817
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: C(=O)(Nc1c2c(c(O)ccc2)ccc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1cccc3c1cccc3O)c[nH]2
• InChI: InChI=1S/C23H21N3O4/c1-30-15-8-9-19-18(12-15)14(13-25-19)10-11-24-22(28)23(29)26-20-6-2-5-17-16(20)4-3-7-21(17)27/h2-9,12-13,25,27H,10-11H2,1H3,(H,24,28)(H,26,29)
• InChIKey: JAVXQYBOAHBAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-hydroxynaphthalen-1-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide
• IUPAC传统名: N-(5-hydroxynaphthalen-1-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide

登记号

• PubChem SID: 164278727
• PubChem CID: 45490497

理论计算性质

• Acid pKa: 9.519171
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.227379
• LogD (pH = 7.4): 3.224158
• Log P: 3.2274203
• 摩尔折射率: 114.7832 cm^3
• 极化性: 45.532585 Å^3
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 6
• 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