N-[2-(4-ethylmorpholin-2-yl)ethyl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 741777
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C16H24N2O4/c1-4-18-7-8-21-13(10-18)5-6-17-16(20)15-11(2)9-14(19)22-12(15)3/h9,13H,4-8,10H2,1-3H3,(H,17,20)
• InChIKey: GZBQKFWQVQGCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2,4-dimethyl-6-oxopyran-3-carboxamide
• 别名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.48525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6384355
• LogD (pH = 7.4): -0.015292208
• Log P: 0.31992266
• 摩尔折射率: 85.2925 cm^3
• 极化性: 32.47464 Å^3
• 极化表面积: 67.87 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: 0.2
• LOG S: -2.93
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5