1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)hexan-1-one

• ChemBase编号: 651313
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCCCC)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: CCCCCC(=O)N1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C18H28N2O2/c1-2-3-5-10-18(22)20-12-11-19(14-17(21)15-20)13-16-8-6-4-7-9-16/h4,6-9,17,21H,2-3,5,10-15H2,1H3
• InChIKey: OTWDZKBYLVXFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)hexan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)hexan-1-one
• 别名: 1-benzyl-4-hexanoyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2050042
• LogD (pH = 7.4): 1.9121695
• Log P: 2.3925633
• 摩尔折射率: 89.3144 cm^3
• 极化性: 35.05257 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.73
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6