7-hydroxy-4-{2-[3-(1H-imidazol-1-yl)propoxy]phenyl}-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 590302
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(NC(=O)CC1c1c(OCCCn3cncc3)cccc1)cc(c(c2)C)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccccc1OCCCn1cncc1)C
• InChI: InChI=1S/C22H23N3O3/c1-15-11-18-17(12-22(27)24-19(18)13-20(15)26)16-5-2-3-6-21(16)28-10-4-8-25-9-7-23-14-25/h2-3,5-7,9,11,13-14,17,26H,4,8,10,12H2,1H3,(H,24,27)
• InChIKey: LHTHKWBHAPYLHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.536137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4236686
• LogD (pH = 7.4): 2.8847344
• Log P: 2.9565134
• 摩尔折射率: 109.1207 cm^3
• 极化性: 40.807915 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.86
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6