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

• ChemBase编号: 786403
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C18H25N3O3/c1-14(22)20-10-11-21(13-17(23)12-20)18(24)15-4-6-16(7-5-15)19-8-2-3-9-19/h4-7,17,23H,2-3,8-13H2,1H3
• InChIKey: NEHPLAVNBZCUCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.47
• LOG S: -2.52
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.22320536
• LogD (pH = 7.4): 0.22868815
• Log P: 0.22875854
• 摩尔折射率: 93.1832 cm^3
• 极化性: 34.947773 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.477723
• 质子受体: 4
• 质子供体: 1