1-(2-benzylmorpholin-4-yl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 538032
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(OCC1)Cc1ccccc1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCOC(C1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-3-19-20(10-9-16(2)22-19)26-15-21(24)23-11-12-25-18(14-23)13-17-7-5-4-6-8-17/h4-10,18H,3,11-15H2,1-2H3
• InChIKey: YNAJQXMHJDYAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-benzylmorpholin-4-yl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-(2-benzylmorpholin-4-yl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: 2-benzyl-4-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}morpholine

理论计算性质

JChem

• Acid pKa: 16.538347
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.919022
• LogD (pH = 7.4): 2.5165937
• Log P: 2.533972
• 摩尔折射率: 99.9867 cm^3
• 极化性: 39.13396 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 3.55
• LOG S: -4.82
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6