2,2-dimethyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 689406
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCCC1OCCN(C1)CC(C)C
• Canonical SMILES: CC(CN1CCOC(C1)CCNC(=O)C1=CC(=O)CC(O1)(C)C)C
• InChI: InChI=1S/C18H30N2O4/c1-13(2)11-20-7-8-23-15(12-20)5-6-19-17(22)16-9-14(21)10-18(3,4)24-16/h9,13,15H,5-8,10-12H2,1-4H3,(H,19,22)
• InChIKey: CSTGQRREEFMGFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-4-oxo-5H-pyran-2-carboxamide
• 别名: N-[2-(4-isobutylmorpholin-2-yl)ethyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.134462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7537602
• LogD (pH = 7.4): 0.8194493
• Log P: 1.0992819
• 摩尔折射率: 94.1663 cm^3
• 极化性: 36.392113 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.33
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6