1-[(2-chlorophenyl)methyl]-7-methoxy-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 443928
• 分子式: C22H21ClN4O3
• 平均质量: 424.88014
• 单一同位素质量: 424.13021823
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CNCc1nonc1C)Cc1c(Cl)cccc1
• Canonical SMILES: COc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNCc1nonc1C
• InChI: InChI=1S/C22H21ClN4O3/c1-14-20(26-30-25-14)12-24-11-17-9-15-7-8-18(29-2)10-21(15)27(22(17)28)13-16-5-3-4-6-19(16)23/h3-10,24H,11-13H2,1-2H3
• InChIKey: YEEKQPSWQPFRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-7-methoxy-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-7-methoxy-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)quinolin-2-one
• 别名: 1-(2-chlorobenzyl)-7-methoxy-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4795514
• LogD (pH = 7.4): 2.5364492
• Log P: 2.5986934
• 摩尔折射率: 115.8921 cm^3
• 极化性: 43.66824 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.15
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6