2-(4-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}morpholin-3-yl)acetamide

• ChemBase编号: 480220
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C(=O)(N1C(CC(=O)N)COCC1)c1c(Cc2cc(c(cc2)C)F)cccc1
• Canonical SMILES: NC(=O)CC1COCCN1C(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C21H23FN2O3/c1-14-6-7-15(11-19(14)22)10-16-4-2-3-5-18(16)21(26)24-8-9-27-13-17(24)12-20(23)25/h2-7,11,17H,8-10,12-13H2,1H3,(H2,23,25)
• InChIKey: HPXBGAQPBDNFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}morpholin-3-yl)acetamide
• IUPAC传统名: 2-(4-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}morpholin-3-yl)acetamide
• 别名: 2-{4-[2-(3-fluoro-4-methylbenzyl)benzoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.9193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7684755
• LogD (pH = 7.4): 2.7684755
• Log P: 2.7684755
• 摩尔折射率: 101.2755 cm^3
• 极化性: 38.186626 Å^3
• 极化表面积: 72.63 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: 1
• Log P: 1.14
• LOG S: -2.87
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5