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

• ChemBase编号: 451071
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)C)CC(CN(Cc2c3c(ccc2C)cccc3)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C19H24N2O2/c1-14-7-8-16-5-3-4-6-18(16)19(14)13-20-9-10-21(15(2)22)12-17(23)11-20/h3-8,17,23H,9-13H2,1-2H3
• InChIKey: JXLFKIXAQRUPMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0117886
• LogD (pH = 7.4): 0.73994327
• Log P: 1.8612196
• 摩尔折射率: 92.3759 cm^3
• 极化性: 36.980045 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.41
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2