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

• ChemBase编号: 220510
• 分子式: C25H23N5O3
• 平均质量: 441.48182
• 单一同位素质量: 441.18008962
• SMILES: c1(c(NC(=O)C(=O)NCc2cnccc2)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C25H23N5O3/c31-23(27-13-11-18-16-28-21-9-3-1-7-19(18)21)20-8-2-4-10-22(20)30-25(33)24(32)29-15-17-6-5-12-26-14-17/h1-10,12,14,16,28H,11,13,15H2,(H,27,31)(H,29,32)(H,30,33)
• InChIKey: KYQVHRZPGOQRRW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276420
• PubChem CID: 17572311

理论计算性质

• Acid pKa: 10.408758
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.857766
• LogD (pH = 7.4): 2.9288807
• Log P: 2.9302971
• 摩尔折射率: 126.3197 cm^3
• 极化性: 48.2581 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