methyl 6-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 343988
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1(c(ncc1)c1cc(O)ccc1)c1cc2c(N(C(=O)OC)CCC2)cc1
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)n1ccnc1c1cccc(c1)O
• InChI: InChI=1S/C20H19N3O3/c1-26-20(25)23-10-3-5-14-12-16(7-8-18(14)23)22-11-9-21-19(22)15-4-2-6-17(24)13-15/h2,4,6-9,11-13,24H,3,5,10H2,1H3
• InChIKey: LCUZFXQWZHDYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-[2-(3-hydroxyphenyl)imidazol-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 9.513887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2635744
• LogD (pH = 7.4): 3.6503243
• Log P: 3.66314
• 摩尔折射率: 118.602 cm^3
• 极化性: 38.644794 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.18
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3