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

• ChemBase编号: 316442
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(oc(c2n[nH]cc2)cc1)C1c2c(NC(=O)C1)cc(c(c2)C)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C17H15N3O3/c1-9-6-10-11(7-17(22)19-13(10)8-14(9)21)15-2-3-16(23-15)12-4-5-18-20-12/h2-6,8,11,21H,7H2,1H3,(H,18,20)(H,19,22)
• InChIKey: VNRFYICLDWHXNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.53377
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.386801
• LogD (pH = 7.4): 2.38369
• Log P: 2.3868518
• 摩尔折射率: 86.6486 cm^3
• 极化性: 32.91377 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.35
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 2