N-[2-chloro-5-(diethylcarbamoyl)phenyl]-1H-indole-2-carboxamide

• ChemBase编号: 648961
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)Nc1cc(C(=O)N(CC)CC)ccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)c1cc2c([nH]1)cccc2)Cl)CC
• InChI: InChI=1S/C20H20ClN3O2/c1-3-24(4-2)20(26)14-9-10-15(21)17(12-14)23-19(25)18-11-13-7-5-6-8-16(13)22-18/h5-12,22H,3-4H2,1-2H3,(H,23,25)
• InChIKey: AZSRXDFCPIVSEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-1H-indole-2-carboxamide
• 别名: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8651085
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6995466
• LogD (pH = 7.4): 3.6995337
• Log P: 3.6995468
• 摩尔折射率: 105.7293 cm^3
• 极化性: 40.22286 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5