1-{6-hydroxy-4-[2-(morpholin-4-yl)benzoyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 439247
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C18H25N3O4/c1-14(22)20-6-7-21(13-15(23)12-20)18(24)16-4-2-3-5-17(16)19-8-10-25-11-9-19/h2-5,15,23H,6-13H2,1H3
• InChIKey: FMQZYOQWJWIJBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3955397
• LogD (pH = 7.4): -0.3955394
• Log P: -0.39553937
• 摩尔折射率: 94.7167 cm^3
• 极化性: 35.67019 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -2.03
• LOG S: -1.31
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 2