N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 545558
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: S(=O)(=O)(N1C(CCNC(=O)c2noc(c2)C(C)C)CCCC1)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C15H25N3O4S/c1-11(2)14-10-13(17-22-14)15(19)16-8-7-12-6-4-5-9-18(12)23(3,20)21/h10-12H,4-9H2,1-3H3,(H,16,19)
• InChIKey: QBKBWDUBAVNNQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-{2-[1-(methylsulfonyl)-2-piperidinyl]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.4026375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.595685
• LogD (pH = 7.4): 0.59568125
• Log P: 0.59568506
• 摩尔折射率: 87.8173 cm^3
• 极化性: 34.021545 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.5
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5