4-methyl-2-{[4-(propan-2-yloxy)phenyl]formamido}pentanoic acid

• ChemBase编号: 201608
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)c1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C16H23NO4/c1-10(2)9-14(16(19)20)17-15(18)12-5-7-13(8-6-12)21-11(3)4/h5-8,10-11,14H,9H2,1-4H3,(H,17,18)(H,19,20)
• InChIKey: KZDGBADUKXFACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[4-(propan-2-yloxy)phenyl]formamido}pentanoic acid
• IUPAC传统名: 2-[(4-isopropoxyphenyl)formamido]-4-methylpentanoic acid

登记号

• PubChem SID: 164257518
• PubChem CID: 3475296

理论计算性质

• Acid pKa: 3.5004954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97290546
• LogD (pH = 7.4): -0.41111436
• Log P: 2.9641316
• 摩尔折射率: 79.9158 cm^3
• 极化性: 30.94011 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds