2-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N,N,3-trimethylbutanamide

• ChemBase编号: 395026
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C(C)C)N(C)C
• Canonical SMILES: CC(C(C(=O)N(C)C)NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H30N2O3/c1-13(2)16(18(23)21(5)6)20-17(22)15-9-7-14(8-10-15)11-12-19(3,4)24/h7-10,13,16,24H,11-12H2,1-6H3,(H,20,22)
• InChIKey: PCKNUPJDIGQKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N,N,3-trimethylbutanamide
• IUPAC传统名: 2-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N,N,3-trimethylbutanamide
• 别名: N-{1-[(dimethylamino)carbonyl]-2-methylpropyl}-4-(3-hydroxy-3-methylbutyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.9993105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2852461
• LogD (pH = 7.4): 2.2852461
• Log P: 2.2852464
• 摩尔折射率: 96.4517 cm^3
• 极化性: 37.009068 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: 1.62
• LOG S: -3.02
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7