1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 503414
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(Cc2nc3c(cc(cc3)OCC)cc2)CCC(=O)NCC1C
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C18H23N3O2/c1-3-23-16-6-7-17-14(10-16)4-5-15(20-17)12-21-9-8-18(22)19-11-13(21)2/h4-7,10,13H,3,8-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: ZFRMYLYXZKEEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.391138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3003315
• LogD (pH = 7.4): 1.3526933
• Log P: 1.7296854
• 摩尔折射率: 89.1643 cm^3
• 极化性: 36.20605 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.41
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4