N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 664926
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C18H22N2O4/c1-2-20-9-10-23-14(12-20)7-8-19-17(21)15-11-13-5-3-4-6-16(13)24-18(15)22/h3-6,11,14H,2,7-10,12H2,1H3,(H,19,21)
• InChIKey: SCSZUBHDVQFIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-oxochromene-3-carboxamide
• 别名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.984294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8943425
• LogD (pH = 7.4): 0.7288001
• Log P: 1.064015
• 摩尔折射率: 90.7196 cm^3
• 极化性: 34.981976 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: 1.06
• LOG S: -2.51
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5