5-methyl-3-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)hexanoic acid

• ChemBase编号: 540110
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: C(=O)(NC(CC(=O)O)CC(C)C)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(CC(NC(=O)c1ccc(cc1)OCC(=C)C)CC(=O)O)C
• InChI: InChI=1S/C18H25NO4/c1-12(2)9-15(10-17(20)21)19-18(22)14-5-7-16(8-6-14)23-11-13(3)4/h5-8,12,15H,3,9-11H2,1-2,4H3,(H,19,22)(H,20,21)
• InChIKey: HRKAJHAXUWEDDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)hexanoic acid
• IUPAC传统名: 5-methyl-3-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)hexanoic acid
• 别名: 5-methyl-3-({4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)hexanoic acid

理论计算性质

JChem

• Acid pKa: 4.074567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8121389
• LogD (pH = 7.4): 0.13542609
• Log P: 3.2501833
• 摩尔折射率: 88.8174 cm^3
• 极化性: 34.369007 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.86
• LOG S: -4.83
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 9