1-[(2-chlorophenyl)methyl]-7-fluoro-3-({[3-(morpholin-4-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 823654
• 分子式: C24H27ClFN3O2
• 平均质量: 443.9414832
• 单一同位素质量: 443.17758302
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCCN1CCOCC1)Cc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNCCCN1CCOCC1
• InChI: InChI=1S/C24H27ClFN3O2/c25-22-5-2-1-4-19(22)17-29-23-15-21(26)7-6-18(23)14-20(24(29)30)16-27-8-3-9-28-10-12-31-13-11-28/h1-2,4-7,14-15,27H,3,8-13,16-17H2
• InChIKey: IPIJPIPYYNFEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-7-fluoro-3-({[3-(morpholin-4-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-7-fluoro-3-({[3-(morpholin-4-yl)propyl]amino}methyl)quinolin-2-one
• 别名: 1-(2-chlorobenzyl)-7-fluoro-3-({[3-(4-morpholinyl)propyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5818324
• LogD (pH = 7.4): 1.4718441
• Log P: 3.2330098
• 摩尔折射率: 122.5518 cm^3
• 极化性: 46.857754 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -2.73
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 8