4-[4-(3-hydroxy-3-methylbutyl)benzoyl]morpholine-2-carboxamide

• ChemBase编号: 440872
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,22)8-7-12-3-5-13(6-4-12)16(21)19-9-10-23-14(11-19)15(18)20/h3-6,14,22H,7-11H2,1-2H3,(H2,18,20)
• InChIKey: PMSYUTWFRRDOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxy-3-methylbutyl)benzoyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[4-(3-hydroxy-3-methylbutyl)benzoyl]morpholine-2-carboxamide
• 别名: 4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.040158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5987665
• LogD (pH = 7.4): 0.59876657
• Log P: 0.59876657
• 摩尔折射率: 86.8853 cm^3
• 极化性: 33.322815 Å^3
• 极化表面积: 92.86 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: 4
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.0
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5