2-(4-{[(4-nitrophenyl)methyl]carbamoyl}butanamido)acetic acid

• ChemBase编号: 6026
• 分子式: C14H17N3O6
• 平均质量: 323.30128
• 单一同位素质量: 323.11173528
• SMILES: c1(ccc(cc1)[N+](=O)[O-])CNC(=O)CCCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCc1ccc(cc1)[N+](=O)[O-])CCCC(=O)NCC(=O)O
• InChI: InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)
• InChIKey: UCFVFUIGNWHAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(4-nitrophenyl)methyl]carbamoyl}butanamido)acetic acid
• IUPAC传统名: (4-{[(4-nitrophenyl)methyl]carbamoyl}butanamido)acetic acid
• 别名: PARA-NITROBENZYL GLUTARYL GLYCINIC ACID

登记号

• PubChem SID: 99444881; 160969451
• PubChem CID: 449243

理论计算性质

JChem

• Acid pKa: 3.653036
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8221921
• LogD (pH = 7.4): -3.301801
• Log P: 0.021993216
• 摩尔折射率: 79.5977 cm^3
• 极化性: 30.037415 Å^3
• 极化表面积: 141.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.09
• LOG S: -3.6
• 溶解度: 8.18e-02 g/l

详细说明

DrugBank - DB08410

Drug information: experimental