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

• ChemBase编号: 705343
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CN1CC(=O)NCC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CN1CCNC(=O)C1)C
• InChI: InChI=1S/C19H26N4O2/c1-4-16-13(3)15-8-12(2)7-14(19(15)22-16)9-21-18(25)11-23-6-5-20-17(24)10-23/h7-8,22H,4-6,9-11H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: MNXVCZUODKLKSR-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-(3-oxopiperazin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(3-oxopiperazin-1-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(3-oxopiperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.135472
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2826962
• LogD (pH = 7.4): 1.3788645
• Log P: 1.3802396
• 摩尔折射率: 99.0813 cm^3
• 极化性: 38.763325 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: 3
• 质子供体: 3
• Log P: 1.41
• LOG S: -2.9
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5