8-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 791473
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c12c(C(=O)N3CC(CN(C(=O)C)CC3)O)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1cccc2c1[nH]c(C)cc2=O
• InChI: InChI=1S/C18H21N3O4/c1-11-8-16(24)14-4-3-5-15(17(14)19-11)18(25)21-7-6-20(12(2)22)9-13(23)10-21/h3-5,8,13,23H,6-7,9-10H2,1-2H3,(H,19,24)
• InChIKey: SWFANFGDHWGPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)-2-methyl-1H-quinolin-4-one
• 别名: 8-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)carbonyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.709213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.106328666
• LogD (pH = 7.4): -0.10652833
• Log P: -0.10632594
• 摩尔折射率: 95.9934 cm^3
• 极化性: 34.787693 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.81
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 1