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

• ChemBase编号: 566019
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(CN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC(C1)O)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C16H24N2O4/c19-8-7-17-5-6-18(11-15(21)10-17)16(22)9-13-1-3-14(12-20)4-2-13/h1-4,15,19-21H,5-12H2
• InChIKey: DXXGYVZESKSGEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354453
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.961579
• LogD (pH = 7.4): -1.332351
• Log P: -0.98926353
• 摩尔折射率: 84.102 cm^3
• 极化性: 32.620087 Å^3
• 极化表面积: 84.24 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: 5
• 质子供体: 3
• Log P: -0.71
• LOG S: -2.15
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5