1-[6-hydroxy-4-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 511358
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)C)CC(CN(Cc2c(OCCn3cncc3)cccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C19H26N4O3/c1-16(24)23-9-8-22(13-18(25)14-23)12-17-4-2-3-5-19(17)26-11-10-21-7-6-20-15-21/h2-7,15,18,25H,8-14H2,1H3
• InChIKey: XYMNIOYJHXYOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.49667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0668356
• LogD (pH = 7.4): -0.14878951
• Log P: 0.107577205
• 摩尔折射率: 99.2882 cm^3
• 极化性: 38.38041 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.17
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6