1-[3-(2-methoxypyridin-3-yl)-4-(morpholin-4-yl)phenyl]ethan-1-one

• ChemBase编号: 774129
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(N2CCOCC2)ccc(c1)C(=O)C)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1cc(ccc1N1CCOCC1)C(=O)C
• InChI: InChI=1S/C18H20N2O3/c1-13(21)14-5-6-17(20-8-10-23-11-9-20)16(12-14)15-4-3-7-19-18(15)22-2/h3-7,12H,8-11H2,1-2H3
• InChIKey: OAWSEAIIRWQDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxypyridin-3-yl)-4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(2-methoxypyridin-3-yl)-4-(morpholin-4-yl)phenyl]ethanone
• 别名: 1-[3-(2-methoxypyridin-3-yl)-4-morpholin-4-ylphenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.476551
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2861514
• LogD (pH = 7.4): 2.286768
• Log P: 2.2867758
• 摩尔折射率: 89.7199 cm^3
• 极化性: 35.10502 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 1.94
• LOG S: -3.13
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4