5,6-dimethyl-3-[3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 730006
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H22N2O2/c1-13-10-17(18(21)19-14(13)2)16-5-3-4-15(11-16)12-20-6-8-22-9-7-20/h3-5,10-11H,6-9,12H2,1-2H3,(H,19,21)
• InChIKey: UPLPZQKBVAJCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-[3-(morpholin-4-ylmethyl)phenyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.663914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5010772
• LogD (pH = 7.4): 1.7485993
• Log P: 1.85328
• 摩尔折射率: 90.2157 cm^3
• 极化性: 33.979626 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.88
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3