4-(2-methoxyphenoxy)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 324562
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: c12c(N3CCC(C(=O)O)(Oc4c(OC)cccc4)CC3)ncnc1onc2C
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1ncnc2c1c(C)no2)C(=O)O
• InChI: InChI=1S/C19H20N4O5/c1-12-15-16(20-11-21-17(15)28-22-12)23-9-7-19(8-10-23,18(24)25)27-14-6-4-3-5-13(14)26-2/h3-6,11H,7-10H2,1-2H3,(H,24,25)
• InChIKey: AHXIXOWAEZSXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.059327
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.18212
• LogD (pH = 7.4): -1.400255
• Log P: 1.323558
• 摩尔折射率: 100.35 cm^3
• 极化性: 37.995636 Å^3
• 极化表面积: 110.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.64
• 极化表面积: 110.81 Å^2
• 可自由旋转的化学键: 5