4-(4-hydroxybutan-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 598619
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(C(=O)CN(CC(C1)OCc1ncccc1)C(CCO)C)CC1CCOCC1
• Canonical SMILES: OCCC(N1CC(OCc2ccccn2)CN(C(=O)C1)CC1CCOCC1)C
• InChI: InChI=1S/C21H33N3O4/c1-17(5-9-25)23-13-20(28-16-19-4-2-3-8-22-19)14-24(21(26)15-23)12-18-6-10-27-11-7-18/h2-4,8,17-18,20,25H,5-7,9-16H2,1H3
• InChIKey: WAQXYPOBEFFYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxybutan-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(4-hydroxybutan-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(3-hydroxy-1-methylpropyl)-6-(2-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 15.92461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6924047
• LogD (pH = 7.4): -0.24026147
• Log P: -0.05367891
• 摩尔折射率: 107.2365 cm^3
• 极化性: 42.186863 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.19
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 8