1-[6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 545680
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C15H20N2O4/c1-10-3-4-12(7-14(10)20)15(21)17-6-5-16(11(2)18)8-13(19)9-17/h3-4,7,13,19-20H,5-6,8-9H2,1-2H3
• InChIKey: CRFUWKHJHFLXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.197232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07531355
• LogD (pH = 7.4): -0.08205697
• Log P: -0.07522672
• 摩尔折射率: 78.2357 cm^3
• 极化性: 29.574768 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.87
• LOG S: -1.32
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 1