1-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 429878
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(c(cc(n1)CN1CCC(=O)NCC1C)O)c(ccc2C)C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C)C
• InChI: InChI=1S/C18H23N3O2/c1-11-4-5-12(2)18-17(11)15(22)8-14(20-18)10-21-7-6-16(23)19-9-13(21)3/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: MHWZAADBHDAZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 10.358635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8006137
• LogD (pH = 7.4): 2.1210866
• Log P: 2.2538261
• 摩尔折射率: 90.0158 cm^3
• 极化性: 35.975754 Å^3
• 极化表面积: 65.46 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: 1.74
• LOG S: -2.97
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2