4-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N,4-dimethylpentanamide

• ChemBase编号: 369482
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(NC(CCC(=O)NC)(C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1ccc(cc1)CCC(O)(C)C)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-18(2,12-11-16(22)20-5)21-17(23)15-8-6-14(7-9-15)10-13-19(3,4)24/h6-9,24H,10-13H2,1-5H3,(H,20,22)(H,21,23)
• InChIKey: FVJHIWZNFWRUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N,4-dimethylpentanamide
• IUPAC传统名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N,4-dimethylpentanamide
• 别名: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.020145
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8281361
• LogD (pH = 7.4): 1.8281363
• Log P: 1.8281363
• 摩尔折射率: 96.5769 cm^3
• 极化性: 37.00912 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.64
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8