N-(2-methoxy-4-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamido}phenyl)-2,2-dimethylpropanamide

• ChemBase编号: 380718
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: N1(C(C(=O)NCC1)CC(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)OC)C(C)C
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C21H32N4O4/c1-13(2)25-10-9-22-19(27)16(25)12-18(26)23-14-7-8-15(17(11-14)29-6)24-20(28)21(3,4)5/h7-8,11,13,16H,9-10,12H2,1-6H3,(H,22,27)(H,23,26)(H,24,28)
• InChIKey: FNLRBDZHGRYRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-4-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamido}phenyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-{4-[2-(1-isopropyl-3-oxopiperazin-2-yl)acetamido]-2-methoxyphenyl}-2,2-dimethylpropanamide
• 别名: N-(4-{[(1-isopropyl-3-oxopiperazin-2-yl)acetyl]amino}-2-methoxyphenyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.339106
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.48953903
• LogD (pH = 7.4): 1.8019291
• Log P: 1.927574
• 摩尔折射率: 113.8252 cm^3
• 极化性: 43.04948 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.65
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7