6-chloro-2-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 701593
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: c12c(=O)cc([nH]c1ccc(c2)Cl)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cc(=O)c2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H21ClN2O3/c18-12-2-3-15-14(8-12)16(22)9-13(19-15)10-20-6-1-4-17(23,11-21)5-7-20/h2-3,8-9,21,23H,1,4-7,10-11H2,(H,19,22)
• InChIKey: JVNFJOUMEDQUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 6-chloro-2-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}-1H-quinolin-4-one
• 别名: 6-chloro-2-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]methyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.109466
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.777728
• LogD (pH = 7.4): 0.9473071
• Log P: 1.4869729
• 摩尔折射率: 93.4639 cm^3
• 极化性: 34.72756 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 3.21
• LOG S: -3.39
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3