N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(dimethylcarbamoyl)amino]acetamide

• ChemBase编号: 488637
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)CNC(=O)N(C)C)C
• Canonical SMILES: CN(C(=O)NCC(=O)NCCc1c(C)[nH]c2c1cc(Cl)cc2)C
• InChI: InChI=1S/C16H21ClN4O2/c1-10-12(13-8-11(17)4-5-14(13)20-10)6-7-18-15(22)9-19-16(23)21(2)3/h4-5,8,20H,6-7,9H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: XALGRMGKFPBSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(dimethylcarbamoyl)amino]acetamide
• IUPAC传统名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(dimethylcarbamoyl)amino]acetamide
• 别名: N~1~-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-N~2~-[(dimethylamino)carbonyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.462841
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.1174134
• LogD (pH = 7.4): 1.1174134
• Log P: 1.1174134
• 摩尔折射率: 91.0448 cm^3
• 极化性: 35.604496 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 2.01
• LOG S: -3.37
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5