2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-8-chloro-1,4-dihydroquinolin-4-one

• ChemBase编号: 537785
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c12[nH]c(cc(=O)c1cccc2Cl)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cc(=O)c2c([nH]1)c(Cl)ccc2
• InChI: InChI=1S/C17H20ClN3O3/c1-11(22)21-6-5-20(9-13(23)10-21)8-12-7-16(24)14-3-2-4-15(18)17(14)19-12/h2-4,7,13,23H,5-6,8-10H2,1H3,(H,19,24)
• InChIKey: KQDNPKQWNJRQCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-8-chloro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-8-chloro-1H-quinolin-4-one
• 别名: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-8-chloro-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 9.672087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33007807
• LogD (pH = 7.4): 0.84622157
• Log P: 0.8615629
• 摩尔折射率: 95.1969 cm^3
• 极化性: 35.343384 Å^3
• 极化表面积: 72.88 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: 2.67
• LOG S: -4.03
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2