N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-3-(morpholin-4-yl)benzamide

• ChemBase编号: 446561
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)c1cc(N2CCOCC2)ccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)c1cccc(c1)N1CCOCC1)C
• InChI: InChI=1S/C20H22N2O4/c1-21(14-19(24)15-5-7-18(23)8-6-15)20(25)16-3-2-4-17(13-16)22-9-11-26-12-10-22/h2-8,13,23H,9-12,14H2,1H3
• InChIKey: GBVJUKRFZRFGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-3-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-3-(morpholin-4-yl)benzamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-3-morpholin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 7.729209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.086899
• LogD (pH = 7.4): 1.923895
• Log P: 2.0894387
• 摩尔折射率: 100.3155 cm^3
• 极化性: 37.414158 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 0.91
• LOG S: -1.98
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5