5-[methyl({4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl})amino]pentanoic acid

• ChemBase编号: 6239
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: O=C(O)CCCCN(C)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCCCN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+
• InChIKey: QLLZAVDYYAQESE-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl({4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl})amino]pentanoic acid
• IUPAC传统名: 5-[methyl({4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl})amino]pentanoic acid
• 别名: N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID

登记号

• PubChem SID: 99445106; 160969664
• PubChem CID: 11963512

理论计算性质

JChem

• Acid pKa: 4.693531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8088248
• LogD (pH = 7.4): 2.2631202
• Log P: 3.896486
• 摩尔折射率: 103.4061 cm^3
• 极化性: 38.06501 Å^3
• 极化表面积: 86.36 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: 4.41
• LOG S: -5.31
• 溶解度: 1.74e-03 g/l

详细说明

DrugBank - DB08635

Drug information: experimental