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

• ChemBase编号: 538707
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl)C
• InChI: InChI=1S/C19H18ClN3O2/c1-21-16(24)11-23(2)19(25)18-17(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)22-18/h3-10,22H,11H2,1-2H3,(H,21,24)
• InChIKey: WMJBHOAJTWPERD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.271652
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4359882
• LogD (pH = 7.4): 2.435983
• Log P: 2.4359882
• 摩尔折射率: 98.6383 cm^3
• 极化性: 39.766296 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.74
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4