7-methyl-3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 529464
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C16H19N3O2/c1-11-2-3-12-9-13(16(21)18-14(12)8-11)10-19-6-4-15(20)17-5-7-19/h2-3,8-9H,4-7,10H2,1H3,(H,17,20)(H,18,21)
• InChIKey: XHXPPBWTFKZNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1H-quinolin-2-one
• 别名: 7-methyl-3-[(5-oxo-1,4-diazepan-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.4885025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5719306
• LogD (pH = 7.4): 0.19210996
• Log P: 0.89429414
• 摩尔折射率: 83.7129 cm^3
• 极化性: 30.9704 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.51
• LOG S: -1.72
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2