7-hydroxy-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 488333
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)C)O)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C16H19N3O3/c1-10-7-11-12(8-15(21)18-13(11)9-14(10)20)16-17-3-4-19(16)5-6-22-2/h3-4,7,9,12,20H,5-6,8H2,1-2H3,(H,18,21)
• InChIKey: CSUYMWZNLVNCTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-4-[1-(2-methoxyethyl)imidazol-2-yl]-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.53339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7150736
• LogD (pH = 7.4): 1.3010337
• Log P: 1.3271062
• 摩尔折射率: 84.1979 cm^3
• 极化性: 31.252672 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.74
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4