1-[6-hydroxy-4-(3-methylbut-2-en-1-yl)-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 672506
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(CN(CC=C(C)C)CC1)O
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCN(CC(C1)O)CC=C(C)C
• InChI: InChI=1S/C19H28N2O3/c1-15(2)7-8-20-9-10-21(13-18(23)12-20)19(24)11-16-3-5-17(14-22)6-4-16/h3-7,18,22-23H,8-14H2,1-2H3
• InChIKey: WDTNMCVILNFIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(3-methylbut-2-en-1-yl)-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(3-methylbut-2-en-1-yl)-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: 1-{[4-(hydroxymethyl)phenyl]acetyl}-4-(3-methylbut-2-en-1-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.379916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0664048
• LogD (pH = 7.4): 0.6223468
• Log P: 1.0620846
• 摩尔折射率: 96.9279 cm^3
• 极化性: 37.262897 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.82
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5