3-{1-[3-(3-hydroxy-3-methylbutyl)phenyl]-N-methylformamido}-N-methylbutanamide

• ChemBase编号: 588077
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cccc(c1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C18H28N2O3/c1-13(11-16(21)19-4)20(5)17(22)15-8-6-7-14(12-15)9-10-18(2,3)23/h6-8,12-13,23H,9-11H2,1-5H3,(H,19,21)
• InChIKey: XFUXYXBORFFXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3-hydroxy-3-methylbutyl)phenyl]-N-methylformamido}-N-methylbutanamide
• IUPAC传统名: 3-{1-[3-(3-hydroxy-3-methylbutyl)phenyl]-N-methylformamido}-N-methylbutanamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.234854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4825743
• LogD (pH = 7.4): 1.4825746
• Log P: 1.4825746
• 摩尔折射率: 92.0804 cm^3
• 极化性: 35.16925 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.0
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7