methyl 4-methyl-3-[(3-oxopiperazine-1-carbonyl)amino]benzoate

• ChemBase编号: 608212
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: C(=O)(N1CC(=O)NCC1)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C14H17N3O4/c1-9-3-4-10(13(19)21-2)7-11(9)16-14(20)17-6-5-15-12(18)8-17/h3-4,7H,5-6,8H2,1-2H3,(H,15,18)(H,16,20)
• InChIKey: JXWHLCRVIAMIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-3-[(3-oxopiperazine-1-carbonyl)amino]benzoate
• IUPAC传统名: methyl 4-methyl-3-(3-oxopiperazine-1-carbonylamino)benzoate
• 别名: methyl 4-methyl-3-{[(3-oxopiperazin-1-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.973505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56485295
• LogD (pH = 7.4): 0.5648519
• Log P: 0.56485295
• 摩尔折射率: 77.2921 cm^3
• 极化性: 28.614582 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.28
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3