4-(hydroxymethyl)-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide

• ChemBase编号: 432429
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: N1(C(=O)COC(C1)CNC(=O)c1ccc(cc1)CO)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCC1OCC(=O)N(C1)C
• InChI: InChI=1S/C14H18N2O4/c1-16-7-12(20-9-13(16)18)6-15-14(19)11-4-2-10(8-17)3-5-11/h2-5,12,17H,6-9H2,1H3,(H,15,19)
• InChIKey: QLBYJMMHFHDHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide
• IUPAC传统名: 4-(hydroxymethyl)-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide
• 别名: 4-(hydroxymethyl)-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.583857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7601283
• LogD (pH = 7.4): -0.7601282
• Log P: -0.76012814
• 摩尔折射率: 73.2939 cm^3
• 极化性: 27.895857 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.11
• LOG S: -1.59
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4