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

• ChemBase编号: 361407
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,22)7-6-12-4-3-5-13(10-12)16(21)19-8-9-23-14(11-19)15(18)20/h3-5,10,14,22H,6-9,11H2,1-2H3,(H2,18,20)
• InChIKey: SQANBCQMCHYHSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.083697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59876645
• LogD (pH = 7.4): 0.59876657
• Log P: 0.59876657
• 摩尔折射率: 86.8853 cm^3
• 极化性: 33.322845 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