1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 412498
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C1(=O)NCCN(Cc2cc(c(cc2)OCC)CO)CC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCNC(=O)CC1
• InChI: InChI=1S/C15H22N2O3/c1-2-20-14-4-3-12(9-13(14)11-18)10-17-7-5-15(19)16-6-8-17/h3-4,9,18H,2,5-8,10-11H2,1H3,(H,16,19)
• InChIKey: YUBXEFOFEVMTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[4-ethoxy-3-(hydroxymethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.027462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9414716
• LogD (pH = 7.4): -0.21775831
• Log P: 0.30663407
• 摩尔折射率: 78.1623 cm^3
• 极化性: 30.197672 Å^3
• 极化表面积: 61.8 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: -0.64
• LOG S: -1.99
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5