3-[1-(5-chloro-3-phenyl-1H-indol-2-yl)-N-methylformamido]-N-methylpropanamide

• ChemBase编号: 481456
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl)C
• InChI: InChI=1S/C20H20ClN3O2/c1-22-17(25)10-11-24(2)20(26)19-18(13-6-4-3-5-7-13)15-12-14(21)8-9-16(15)23-19/h3-9,12,23H,10-11H2,1-2H3,(H,22,25)
• InChIKey: YKBKPWWSEIOJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-chloro-3-phenyl-1H-indol-2-yl)-N-methylformamido]-N-methylpropanamide
• IUPAC传统名: 3-[1-(5-chloro-3-phenyl-1H-indol-2-yl)-N-methylformamido]-N-methylpropanamide
• 别名: 5-chloro-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-phenyl-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.284892
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6730008
• LogD (pH = 7.4): 2.672996
• Log P: 2.6730008
• 摩尔折射率: 103.3377 cm^3
• 极化性: 41.61083 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: 1.27
• LOG S: -2.98
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5