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

• ChemBase编号: 434186
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(CC(OCC1)CCNC(=O)c1cc(c(cc1)O)C)CC(C)C
• Canonical SMILES: CC(CN1CCOC(C1)CCNC(=O)c1ccc(c(c1)C)O)C
• InChI: InChI=1S/C18H28N2O3/c1-13(2)11-20-8-9-23-16(12-20)6-7-19-18(22)15-4-5-17(21)14(3)10-15/h4-5,10,13,16,21H,6-9,11-12H2,1-3H3,(H,19,22)
• InChIKey: PNBJDLADJZOOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}benzamide
• IUPAC传统名: 4-hydroxy-3-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}benzamide
• 别名: 4-hydroxy-N-[2-(4-isobutylmorpholin-2-yl)ethyl]-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.910618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.087447785
• LogD (pH = 7.4): 1.6663892
• Log P: 2.0364623
• 摩尔折射率: 92.4286 cm^3
• 极化性: 35.434788 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -2.87
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6