3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 547379
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O2/c1-2-17-20-8-10-21(17)9-7-18(23)22-11-12-24-16(13-22)14-3-5-15(19)6-4-14/h3-6,8,10,16H,2,7,9,11-13H2,1H3
• InChIKey: IJENRPHBYKMICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-(4-fluorophenyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9719447
• LogD (pH = 7.4): 1.7689596
• Log P: 1.9658997
• 摩尔折射率: 88.9504 cm^3
• 极化性: 34.08405 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.56
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5