4-(3-cyclohexyl-1H-pyrazol-4-yl)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 701002
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)OC)O)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H23N3O3/c1-25-17-7-13-12(8-18(24)21-15(13)9-16(17)23)14-10-20-22-19(14)11-5-3-2-4-6-11/h7,9-12,23H,2-6,8H2,1H3,(H,20,22)(H,21,24)
• InChIKey: XVACLYPNDGOULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclohexyl-1H-pyrazol-4-yl)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(3-cyclohexyl-1H-pyrazol-4-yl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(3-cyclohexyl-1H-pyrazol-4-yl)-7-hydroxy-6-methoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.6148815
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0246422
• LogD (pH = 7.4): 3.0226328
• Log P: 3.0252616
• 摩尔折射率: 96.7547 cm^3
• 极化性: 36.093575 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 2.52
• LOG S: -3.84
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3