1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase编号: 600011
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2CC(CN(C(=O)C)CC2)O)cc1)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N2O5S/c1-12(19)17-7-8-18(11-14(20)10-17)16(21)9-13-3-5-15(6-4-13)24(2,22)23/h3-6,14,20H,7-11H2,1-2H3
• InChIKey: WIVZIAIWGFNQDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.478323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4646089
• LogD (pH = 7.4): -1.4646089
• Log P: -1.4646089
• 摩尔折射率: 89.2686 cm^3
• 极化性: 35.268692 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.69
• LOG S: -1.65
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3