N-(3-hydroxypropyl)-N'-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)ethanediamide

• ChemBase编号: 220163
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(c(NC(=O)C(=O)NCCCO)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: OCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N4O4/c27-13-5-11-23-21(29)22(30)26-19-9-4-2-7-17(19)20(28)24-12-10-15-14-25-18-8-3-1-6-16(15)18/h1-4,6-9,14,25,27H,5,10-13H2,(H,23,29)(H,24,28)(H,26,30)
• InChIKey: ARYSBVCGZNBFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N'-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)ethanediamide
• IUPAC传统名: N-(3-hydroxypropyl)-N'-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)ethanediamide

登记号

• PubChem SID: 164276073
• PubChem CID: 17572000

理论计算性质

• Acid pKa: 10.427351
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): 1.7933493
• LogD (pH = 7.4): 1.7929672
• Log P: 1.7933542
• 摩尔折射率: 115.0217 cm^3
• 极化性: 43.8709 Å^3
• 极化表面积: 123.32 Å^2
• 可自由旋转的化学键: 9
• 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