N-[2-(1H-indol-3-yl)ethyl]-N'-{2-[(pyridin-4-ylmethyl)carbamoyl]phenyl}ethanediamide

• ChemBase编号: 219669
• 分子式: C25H23N5O3
• 平均质量: 441.48182
• 单一同位素质量: 441.18008962
• SMILES: c1(C(=O)NCc2ccncc2)c(NC(=O)C(=O)NCCc2c[nH]c3c2cccc3)cccc1
• Canonical SMILES: O=C(C(=O)Nc1ccccc1C(=O)NCc1ccncc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H23N5O3/c31-23(29-15-17-9-12-26-13-10-17)20-6-2-4-8-22(20)30-25(33)24(32)27-14-11-18-16-28-21-7-3-1-5-19(18)21/h1-10,12-13,16,28H,11,14-15H2,(H,27,32)(H,29,31)(H,30,33)
• InChIKey: KNVFGTPIWAXLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-N'-{2-[(pyridin-4-ylmethyl)carbamoyl]phenyl}ethanediamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-N'-{2-[(pyridin-4-ylmethyl)carbamoyl]phenyl}ethanediamide

登记号

• PubChem SID: 164275579
• PubChem CID: 16409560

理论计算性质

• Acid pKa: 10.427524
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.8206081
• LogD (pH = 7.4): 2.9282892
• Log P: 2.9302971
• 摩尔折射率: 126.3197 cm^3
• 极化性: 48.257805 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 8
• 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