5-chloro-N-(2-oxopyrrolidin-3-yl)-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 762637
• 分子式: C19H16ClN3O2
• 平均质量: 353.80224
• 单一同位素质量: 353.09310445
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)NC1C(=O)NCC1
• Canonical SMILES: O=C1NCCC1NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C19H16ClN3O2/c20-12-6-7-14-13(10-12)16(11-4-2-1-3-5-11)17(22-14)19(25)23-15-8-9-21-18(15)24/h1-7,10,15,22H,8-9H2,(H,21,24)(H,23,25)
• InChIKey: ZWEZHWXFHKHHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(2-oxopyrrolidin-3-yl)-3-phenyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-(2-oxopyrrolidin-3-yl)-3-phenyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-(2-oxo-3-pyrrolidinyl)-3-phenyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.280347
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.3127031
• LogD (pH = 7.4): 2.3126981
• Log P: 2.3127031
• 摩尔折射率: 96.3833 cm^3
• 极化性: 39.03302 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.44
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3