1-(4-tert-butylphenyl)-4-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]butan-1-one

• ChemBase编号: 366917
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: N1(CCC(O)(CO)CCC1)CCCC(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: OCC1(O)CCCN(CC1)CCCC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H33NO3/c1-20(2,3)18-9-7-17(8-10-18)19(24)6-4-13-22-14-5-11-21(25,16-23)12-15-22/h7-10,23,25H,4-6,11-16H2,1-3H3
• InChIKey: XEGUOMYHTLMSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-4-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]butan-1-one
• IUPAC传统名: 1-(4-tert-butylphenyl)-4-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]butan-1-one
• 别名: 1-(4-tert-butylphenyl)-4-[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]-1-butanone

理论计算性质

JChem

• Acid pKa: 13.83539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37827224
• LogD (pH = 7.4): 1.356908
• Log P: 2.562211
• 摩尔折射率: 102.5609 cm^3
• 极化性: 39.962574 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.78
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7