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

• ChemBase编号: 219968
• 分子式: C29H27N5O3
• 平均质量: 493.55638
• 单一同位素质量: 493.21138975
• SMILES: c1(c(NC(=O)C(=O)NCCc2c[nH]c3c2cccc3)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H27N5O3/c35-27(30-15-13-19-17-32-24-10-4-1-7-21(19)24)23-9-3-6-12-26(23)34-29(37)28(36)31-16-14-20-18-33-25-11-5-2-8-22(20)25/h1-12,17-18,32-33H,13-16H2,(H,30,35)(H,31,36)(H,34,37)
• InChIKey: ZOFGOTNKENWHRR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275878
• PubChem CID: 17571834

理论计算性质

• Acid pKa: 10.429199
• 质子受体: 3
• 质子供体: 5
• LogD (pH = 5.5): 4.535388
• LogD (pH = 7.4): 4.5350075
• Log P: 4.5353928
• 摩尔折射率: 144.3181 cm^3
• 极化性: 56.228493 Å^3
• 极化表面积: 118.88 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