N-[3-(2-methoxybenzamido)phenyl]-6-oxopiperazine-2-carboxamide

• ChemBase编号: 697058
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(NC(=O)C2NC(=O)CNC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)C1CNCC(=O)N1
• InChI: InChI=1S/C19H20N4O4/c1-27-16-8-3-2-7-14(16)18(25)21-12-5-4-6-13(9-12)22-19(26)15-10-20-11-17(24)23-15/h2-9,15,20H,10-11H2,1H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: FSAXSZAQHMYXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxybenzamido)phenyl]-6-oxopiperazine-2-carboxamide
• IUPAC传统名: N-[3-(2-methoxybenzamido)phenyl]-6-oxopiperazine-2-carboxamide
• 别名: N-{3-[(2-methoxybenzoyl)amino]phenyl}-6-oxopiperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.429218
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.30826122
• LogD (pH = 7.4): 0.55198234
• Log P: 0.58876836
• 摩尔折射率: 101.6318 cm^3
• 极化性: 37.89552 Å^3
• 极化表面积: 108.56 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: 5
• 质子供体: 4
• Log P: -0.26
• LOG S: -2.97
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 5