1-(4-{[4-(cyclopentyloxy)phenyl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 718367
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)C)CC(CN(Cc2ccc(OC3CCCC3)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C19H28N2O3/c1-15(22)21-11-10-20(13-17(23)14-21)12-16-6-8-19(9-7-16)24-18-4-2-3-5-18/h6-9,17-18,23H,2-5,10-14H2,1H3
• InChIKey: MXIMIORKFKANIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31464878
• LogD (pH = 7.4): 1.2670761
• Log P: 1.5553522
• 摩尔折射率: 93.7609 cm^3
• 极化性: 36.837536 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.31
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4