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

• ChemBase编号: 396344
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c1(c(N2CCOCC2)ccc(c1)C(=O)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1cc(ccc1N1CCOCC1)C(=O)C
• InChI: InChI=1S/C20H23NO4/c1-14(22)15-4-7-19(21-8-10-25-11-9-21)18(12-15)17-6-5-16(23-2)13-20(17)24-3/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: GNKWFADITYELAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,4-dimethoxyphenyl)-4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(2,4-dimethoxyphenyl)-4-(morpholin-4-yl)phenyl]ethanone
• 别名: 1-(2',4'-dimethoxy-6-morpholin-4-ylbiphenyl-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 16.491167
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7523186
• LogD (pH = 7.4): 2.7523196
• Log P: 2.7523196
• 摩尔折射率: 98.0265 cm^3
• 极化性: 38.51207 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.61
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5