N-(2-fluoro-5-methylphenyl)-2-{4-[3-(pyridin-3-yl)propanoyl]morpholin-3-yl}acetamide

• ChemBase编号: 559186
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(=O)CCc2cnccc2)C(CC(=O)Nc2c(ccc(c2)C)F)COCC1
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CC1COCCN1C(=O)CCc1cccnc1
• InChI: InChI=1S/C21H24FN3O3/c1-15-4-6-18(22)19(11-15)24-20(26)12-17-14-28-10-9-25(17)21(27)7-5-16-3-2-8-23-13-16/h2-4,6,8,11,13,17H,5,7,9-10,12,14H2,1H3,(H,24,26)
• InChIKey: XUHYYQOEECJNCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-2-{4-[3-(pyridin-3-yl)propanoyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-2-{4-[3-(pyridin-3-yl)propanoyl]morpholin-3-yl}acetamide
• 别名: N-(2-fluoro-5-methylphenyl)-2-{4-[3-(3-pyridinyl)propanoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.925562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0330758
• LogD (pH = 7.4): 2.1236532
• Log P: 2.1249878
• 摩尔折射率: 104.4889 cm^3
• 极化性: 39.424576 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.75
• LOG S: -2.21
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6