5-methyl-3-[(2,3,5,6-tetramethylphenyl)formamido]hexanoic acid

• ChemBase编号: 728798
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(c1c(c(cc(c1C)C)C)C)NC(CC(=O)O)CC(C)C
• Canonical SMILES: CC(CC(NC(=O)c1c(C)c(C)cc(c1C)C)CC(=O)O)C
• InChI: InChI=1S/C18H27NO3/c1-10(2)7-15(9-16(20)21)19-18(22)17-13(5)11(3)8-12(4)14(17)6/h8,10,15H,7,9H2,1-6H3,(H,19,22)(H,20,21)
• InChIKey: WJUFGAKHAMYQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[(2,3,5,6-tetramethylphenyl)formamido]hexanoic acid
• IUPAC传统名: 5-methyl-3-[(2,3,5,6-tetramethylphenyl)formamido]hexanoic acid
• 别名: 5-methyl-3-[(2,3,5,6-tetramethylbenzoyl)amino]hexanoic acid

理论计算性质

JChem

• Acid pKa: 4.7483993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6652086
• LogD (pH = 7.4): 1.8883867
• Log P: 4.486929
• 摩尔折射率: 89.0743 cm^3
• 极化性: 33.620804 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.63
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6