4-[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]-3-methyl-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one

• ChemBase编号: 512555
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: c1(c(n(nc1C)C)Oc1ccc(Cl)cc1)C1c2c(NC(=O)C1)onc2C
• Canonical SMILES: O=C1Nc2onc(c2C(C1)c1c(C)nn(c1Oc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C18H17ClN4O3/c1-9-16(13-8-14(24)20-17-15(13)10(2)22-26-17)18(23(3)21-9)25-12-6-4-11(19)5-7-12/h4-7,13H,8H2,1-3H3,(H,20,24)
• InChIKey: VTFXUOSPQZFYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]-3-methyl-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-3-methyl-4H,5H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• 别名: 4-[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]-3-methyl-4,7-dihydroisoxazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 9.094749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2748091
• LogD (pH = 7.4): 2.2672477
• Log P: 2.2755015
• 摩尔折射率: 107.9101 cm^3
• 极化性: 36.268475 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.99
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 3