1-[(3-fluorophenyl)methyl]-6-methyl-3-(morpholin-4-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 826525
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CN1CCOCC1)Cc1cc(F)ccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)n2Cc1cccc(c1)F)CN1CCOCC1
• InChI: InChI=1S/C22H23FN2O2/c1-16-5-6-21-18(11-16)13-19(15-24-7-9-27-10-8-24)22(26)25(21)14-17-3-2-4-20(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3
• InChIKey: VSGBYOVPUSHCSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-6-methyl-3-(morpholin-4-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-6-methyl-3-(morpholin-4-ylmethyl)quinolin-2-one
• 别名: 1-(3-fluorobenzyl)-6-methyl-3-(4-morpholinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3694427
• LogD (pH = 7.4): 3.3905618
• Log P: 3.4468303
• 摩尔折射率: 105.1984 cm^3
• 极化性: 39.69351 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -2.84
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4