6-methoxy-3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 754124
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H25N5O2/c1-23-6-5-21-19(23)14-25-9-7-24(8-10-25)13-16-11-15-12-17(27-2)3-4-18(15)22-20(16)26/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,22,26)
• InChIKey: JBQDWSXRLNIGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)-1H-quinolin-2-one
• 别名: 6-methoxy-3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3045435
• LogD (pH = 7.4): 0.67840624
• Log P: 1.0129621
• 摩尔折射率: 107.4422 cm^3
• 极化性: 40.208897 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.75
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 5