2-{4-[(2,5-difluorophenyl)methyl]morpholin-3-yl}-N-(1,3-dihydro-2-benzofuran-5-yl)acetamide

• ChemBase编号: 727093
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: N1(Cc2c(ccc(c2)F)F)C(CC(=O)Nc2cc3c(cc2)COC3)COCC1
• Canonical SMILES: O=C(CC1COCCN1Cc1cc(F)ccc1F)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C21H22F2N2O3/c22-17-2-4-20(23)15(7-17)10-25-5-6-27-13-19(25)9-21(26)24-18-3-1-14-11-28-12-16(14)8-18/h1-4,7-8,19H,5-6,9-13H2,(H,24,26)
• InChIKey: AKHMWMHWMORRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,5-difluorophenyl)methyl]morpholin-3-yl}-N-(1,3-dihydro-2-benzofuran-5-yl)acetamide
• IUPAC传统名: 2-{4-[(2,5-difluorophenyl)methyl]morpholin-3-yl}-N-(1,3-dihydro-2-benzofuran-5-yl)acetamide
• 别名: 2-[4-(2,5-difluorobenzyl)-3-morpholinyl]-N-(1,3-dihydro-2-benzofuran-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.988567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4585412
• LogD (pH = 7.4): 2.8106375
• Log P: 2.817615
• 摩尔折射率: 102.9612 cm^3
• 极化性: 38.511044 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.09
• LOG S: -3.82
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5