1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 649311
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CSc2ncccc2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CSc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c23-17-13-21(12-16-6-2-1-3-7-16)10-11-22(14-17)19(24)15-25-18-8-4-5-9-20-18/h1-9,17,23H,10-15H2
• InChIKey: XUHOPWUEQNBVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 1-benzyl-4-[(2-pyridinylthio)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.081912965
• LogD (pH = 7.4): 1.4692551
• Log P: 1.7265648
• 摩尔折射率: 101.4465 cm^3
• 极化性: 39.44072 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.32
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5