2-{6-hydroxy-4-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,4-diazepan-1-yl}acetamide

• ChemBase编号: 517050
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1CC(CN(CC(=O)N)CC1)O
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCN(CC(C1)O)CC(=O)N)C
• InChI: InChI=1S/C18H24N4O3/c1-12-2-3-13-7-14(11-23)18(20-16(13)6-12)22-5-4-21(10-17(19)25)8-15(24)9-22/h2-3,6-7,15,23-24H,4-5,8-11H2,1H3,(H2,19,25)
• InChIKey: JEUPRSNJIYLPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-hydroxy-4-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,4-diazepan-1-yl}acetamide
• IUPAC传统名: 2-{6-hydroxy-4-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,4-diazepan-1-yl}acetamide
• 别名: 2-{6-hydroxy-4-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,4-diazepan-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.2659
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7826024
• LogD (pH = 7.4): 0.40015507
• Log P: 0.4672988
• 摩尔折射率: 96.4979 cm^3
• 极化性: 37.80838 Å^3
• 极化表面积: 102.92 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: 5
• 质子供体: 3
• Log P: -1.5
• LOG S: -1.74
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 4