1-(2,7-dimethylquinoline-4-carbonyl)-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 400593
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N1CCC(=O)NCC1C)c1c2c(nc(c1)C)cc(cc2)C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1cc(C)nc2c1ccc(c2)C)C
• InChI: InChI=1S/C18H21N3O2/c1-11-4-5-14-15(9-12(2)20-16(14)8-11)18(23)21-7-6-17(22)19-10-13(21)3/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,19,22)
• InChIKey: GKXXLRJAJBYZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,7-dimethylquinoline-4-carbonyl)-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,7-dimethylquinoline-4-carbonyl)-2-methyl-1,4-diazepan-5-one
• 别名: 1-[(2,7-dimethylquinolin-4-yl)carbonyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.262394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4412851
• LogD (pH = 7.4): 1.4503472
• Log P: 1.450464
• 摩尔折射率: 88.4365 cm^3
• 极化性: 34.83327 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.18
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1