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

• ChemBase编号: 219881
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(NC(=O)C(=O)OCC)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c1-2-28-21(27)20(26)24-18-10-6-4-8-16(18)19(25)22-12-11-14-13-23-17-9-5-3-7-15(14)17/h3-10,13,23H,2,11-12H2,1H3,(H,22,25)(H,24,26)
• InChIKey: QQJDNBPRPBHUEX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275791
• PubChem CID: 17571757

理论计算性质

• Acid pKa: 9.996743
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.7427852
• LogD (pH = 7.4): 3.7417555
• Log P: 3.7427983
• 摩尔折射率: 106.6628 cm^3
• 极化性: 40.963177 Å^3
• 极化表面积: 100.29 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