N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase编号: 701356
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C18H18N4O4/c23-16-15-10-13(3-2-12(15)11-25-16)21-18(24)22-8-4-14(5-9-22)26-17-19-6-1-7-20-17/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,21,24)
• InChIKey: PZZOOYKTJVIBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-(3-oxo-1H-2-benzofuran-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.981732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2869437
• LogD (pH = 7.4): 1.2869527
• Log P: 1.2869539
• 摩尔折射率: 94.5655 cm^3
• 极化性: 35.223415 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.23
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 3