2-{1-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-methylformamido}-N,2-dimethylpropanamide

• ChemBase编号: 561602
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N(C(=O)c1ccc(cc1)CCC(O)(C)C)(C(C(=O)NC)(C)C)C
• Canonical SMILES: CNC(=O)C(N(C(=O)c1ccc(cc1)CCC(O)(C)C)C)(C)C
• InChI: InChI=1S/C18H28N2O3/c1-17(2,23)12-11-13-7-9-14(10-8-13)15(21)20(6)18(3,4)16(22)19-5/h7-10,23H,11-12H2,1-6H3,(H,19,22)
• InChIKey: RUPXCPFAPORBMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-methylformamido}-N,2-dimethylpropanamide
• IUPAC传统名: 2-{1-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-methylformamido}-N,2-dimethylpropanamide
• 别名: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.104851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8305168
• LogD (pH = 7.4): 1.8305169
• Log P: 1.8305169
• 摩尔折射率: 92.1694 cm^3
• 极化性: 35.169117 Å^3
• 极化表面积: 69.64 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: 0.36
• LOG S: -1.84
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6