7-chloro-3-{[(2-methoxy-2-methylpropyl)amino]methyl}-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 720966
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCC(OC)(C)C)Cc1ncccc1
• Canonical SMILES: COC(CNCc1cc2ccc(cc2n(c1=O)Cc1ccccn1)Cl)(C)C
• InChI: InChI=1S/C21H24ClN3O2/c1-21(2,27-3)14-23-12-16-10-15-7-8-17(22)11-19(15)25(20(16)26)13-18-6-4-5-9-24-18/h4-11,23H,12-14H2,1-3H3
• InChIKey: CKACEDQTBBTKCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-{[(2-methoxy-2-methylpropyl)amino]methyl}-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-{[(2-methoxy-2-methylpropyl)amino]methyl}-1-(pyridin-2-ylmethyl)quinolin-2-one
• 别名: 7-chloro-3-{[(2-methoxy-2-methylpropyl)amino]methyl}-1-(2-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19289802
• LogD (pH = 7.4): 1.4274409
• Log P: 2.7441797
• 摩尔折射率: 107.7978 cm^3
• 极化性: 41.81443 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.22
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6