N-(1-methanesulfonylpiperidin-4-yl)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 852278
• 分子式: C13H23N3O4S
• 平均质量: 317.40442
• 单一同位素质量: 317.14092723
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C2ON=C(C2)C(C)C)CC1)C
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H23N3O4S/c1-9(2)11-8-12(20-15-11)13(17)14-10-4-6-16(7-5-10)21(3,18)19/h9-10,12H,4-8H2,1-3H3,(H,14,17)
• InChIKey: JCVOBINDLPZRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-(1-methanesulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-[1-(methylsulfonyl)piperidin-4-yl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47225612
• LogD (pH = 7.4): -0.4690446
• Log P: -0.46900347
• 摩尔折射率: 77.7126 cm^3
• 极化性: 31.264666 Å^3
• 极化表面积: 88.07 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: 0.57
• LOG S: -2.0
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 3