1-[6-hydroxy-4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 745281
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(N2CC(CN(C(=O)COC)CC2)O)nc2c(c(c1)C)cccc2
• Canonical SMILES: COCC(=O)N1CCN(CC(C1)O)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C18H23N3O3/c1-13-9-17(19-16-6-4-3-5-15(13)16)20-7-8-21(11-14(22)10-20)18(23)12-24-2/h3-6,9,14,22H,7-8,10-12H2,1-2H3
• InChIKey: UXLJOKVOOTXJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(4-methylquinolin-2-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
• 别名: 1-(methoxyacetyl)-4-(4-methylquinolin-2-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5747787
• LogD (pH = 7.4): 1.5568538
• Log P: 1.6163807
• 摩尔折射率: 92.4998 cm^3
• 极化性: 36.358826 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.66
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3