7-hydroxy-6-methoxy-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 858571
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c1(sc(c2n[nH]cc2)cc1)C1c2c(NC(=O)C1)cc(c(c2)OC)O
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H15N3O3S/c1-23-14-6-9-10(7-17(22)19-12(9)8-13(14)21)15-2-3-16(24-15)11-4-5-18-20-11/h2-6,8,10,21H,7H2,1H3,(H,18,20)(H,19,22)
• InChIKey: VOYJVKYDSDXAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methoxy-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-6-methoxy-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-6-methoxy-4-[5-(1H-pyrazol-3-yl)-2-thienyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.614279
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7229826
• LogD (pH = 7.4): 2.7204268
• Log P: 2.7230525
• 摩尔折射率: 92.4762 cm^3
• 极化性: 35.467377 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: 2.19
• LOG S: -3.56
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3