N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 640396
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CC1C(=O)NCCN1CC)C
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C21H30N4O2/c1-5-17-14(4)16-10-13(3)9-15(20(16)24-17)12-23-19(26)11-18-21(27)22-7-8-25(18)6-2/h9-10,18,24H,5-8,11-12H2,1-4H3,(H,22,27)(H,23,26)
• InChIKey: BFKIVIOTRCMQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.167699
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.84353876
• LogD (pH = 7.4): 2.0835176
• Log P: 2.1860166
• 摩尔折射率: 108.2746 cm^3
• 极化性: 42.450596 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.47
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6