2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-6-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 739423
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c(=O)cc([nH]c1ccc(c2)C)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cc(=O)c2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H23N3O3/c1-12-3-4-17-16(7-12)18(24)8-14(19-17)9-20-5-6-21(13(2)22)11-15(23)10-20/h3-4,7-8,15,23H,5-6,9-11H2,1-2H3,(H,19,24)
• InChIKey: NEPXGUDMSCPKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-6-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-6-methyl-1H-quinolin-4-one
• 别名: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-6-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.463037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4062392
• LogD (pH = 7.4): 0.69942266
• Log P: 0.7709396
• 摩尔折射率: 95.4333 cm^3
• 极化性: 35.20131 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.67
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2