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

• ChemBase编号: 219642
• 分子式: C27H26N4O3
• 平均质量: 454.52034
• 单一同位素质量: 454.20049071
• SMILES: c1(c(NC(=O)C(=O)NCCc2c[nH]c3c2cccc3)cccc1)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(C(=O)NCCc1c[nH]c2c1cccc2)Nc1ccccc1C(=O)NCCc1ccccc1
• InChI: InChI=1S/C27H26N4O3/c32-25(28-16-14-19-8-2-1-3-9-19)22-11-5-7-13-24(22)31-27(34)26(33)29-17-15-20-18-30-23-12-6-4-10-21(20)23/h1-13,18,30H,14-17H2,(H,28,32)(H,29,33)(H,31,34)
• InChIKey: MHAZTFARWFHSQS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275552
• PubChem CID: 16409534

理论计算性质

• Acid pKa: 10.429324
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 4.436626
• LogD (pH = 7.4): 4.4362454
• Log P: 4.4366307
• 摩尔折射率: 133.2316 cm^3
• 极化性: 51.010674 Å^3
• 极化表面积: 103.09 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