N-{[4-hydroxy-1-(3-methylbut-2-en-1-yl)azepan-4-yl]methyl}-2-phenylacetamide

• ChemBase编号: 511541
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(CC=C(C)C)CCC(CNC(=O)Cc2ccccc2)(O)CCC1
• Canonical SMILES: CC(=CCN1CCCC(CC1)(O)CNC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H30N2O2/c1-17(2)9-13-22-12-6-10-20(24,11-14-22)16-21-19(23)15-18-7-4-3-5-8-18/h3-5,7-9,24H,6,10-16H2,1-2H3,(H,21,23)
• InChIKey: MTYIAIBJKXABNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-hydroxy-1-(3-methylbut-2-en-1-yl)azepan-4-yl]methyl}-2-phenylacetamide
• IUPAC传统名: N-{[4-hydroxy-1-(3-methylbut-2-en-1-yl)azepan-4-yl]methyl}-2-phenylacetamide
• 别名: N-{[4-hydroxy-1-(3-methyl-2-buten-1-yl)-4-azepanyl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.349145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0671986
• LogD (pH = 7.4): 0.49276713
• Log P: 2.166809
• 摩尔折射率: 99.4803 cm^3
• 极化性: 38.50273 Å^3
• 极化表面积: 52.57 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: 2.17
• LOG S: -3.46
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6