4-hydroxy-3-methyl-N-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}benzamide

• ChemBase编号: 364027
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(CC(OCC1)CCNC(=O)c1cc(c(cc1)O)C)C1CCOCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)NCCC1OCCN(C1)C1CCOCC1
• InChI: InChI=1S/C19H28N2O4/c1-14-12-15(2-3-18(14)22)19(23)20-7-4-17-13-21(8-11-25-17)16-5-9-24-10-6-16/h2-3,12,16-17,22H,4-11,13H2,1H3,(H,20,23)
• InChIKey: JEZULPZPWTUKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-methyl-N-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}benzamide
• IUPAC传统名: 4-hydroxy-3-methyl-N-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}benzamide
• 别名: 4-hydroxy-3-methyl-N-{2-[4-(tetrahydro-2H-pyran-4-yl)morpholin-2-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.900207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2982457
• LogD (pH = 7.4): 0.44752693
• Log P: 0.7938808
• 摩尔折射率: 97.1599 cm^3
• 极化性: 37.25511 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 2.68
• LOG S: -3.45
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5