N-(3-hydroxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]ethanediamide

• ChemBase编号: 223822
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: C(=O)(C(=O)NCCc1c[nH]c2c1cccc2)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H17N3O3/c22-14-5-3-4-13(10-14)21-18(24)17(23)19-9-8-12-11-20-16-7-2-1-6-15(12)16/h1-7,10-11,20,22H,8-9H2,(H,19,23)(H,21,24)
• InChIKey: QIWRVWSKVULDNV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279732
• PubChem CID: 45001410

理论计算性质

• Acid pKa: 9.211949
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.395531
• LogD (pH = 7.4): 2.389014
• Log P: 2.3956149
• 摩尔折射率: 91.8698 cm^3
• 极化性: 35.495228 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5
• 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