1-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 526094
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2noc(c2)C(C)C)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c1-12(2)17-11-15(21-26-17)18(24)22-9-7-13(8-10-22)23-16-6-4-3-5-14(16)20-19(23)25/h3-6,11-13H,7-10H2,1-2H3,(H,20,25)
• InChIKey: WZFOQKXSYFGZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(5-isopropylisoxazol-3-yl)carbonyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.135736
• LogD (pH = 7.4): 2.1357346
• Log P: 2.135736
• 摩尔折射率: 98.7188 cm^3
• 极化性: 36.150787 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 1.78
• LOG S: -3.31
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 3