methyl 2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 194941
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c(NC(=O)NCCc2c[nH]c3c2cccc3)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c1-25-18(23)15-7-3-5-9-17(15)22-19(24)20-11-10-13-12-21-16-8-4-2-6-14(13)16/h2-9,12,21H,10-11H2,1H3,(H2,20,22,24)
• InChIKey: RDTDQRWNHAYKEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250851
• PubChem CID: 907009

理论计算性质

• Acid pKa: 11.930855
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.8664598
• LogD (pH = 7.4): 3.866448
• Log P: 3.86646
• 摩尔折射率: 96.9738 cm^3
• 极化性: 37.398766 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6
• 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