N-[(2,4-difluorophenyl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 821184
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: N1(CC(CC(=O)NCc2c(cc(cc2)F)F)OCC1)C(C)C
• Canonical SMILES: O=C(CC1OCCN(C1)C(C)C)NCc1ccc(cc1F)F
• InChI: InChI=1S/C16H22F2N2O2/c1-11(2)20-5-6-22-14(10-20)8-16(21)19-9-12-3-4-13(17)7-15(12)18/h3-4,7,11,14H,5-6,8-10H2,1-2H3,(H,19,21)
• InChIKey: IAJDHHLRSNFJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-2-(4-isopropylmorpholin-2-yl)acetamide
• 别名: N-(2,4-difluorobenzyl)-2-(4-isopropylmorpholin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.198096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1267737
• LogD (pH = 7.4): 1.5427067
• Log P: 1.9464256
• 摩尔折射率: 80.4485 cm^3
• 极化性: 30.828392 Å^3
• 极化表面积: 41.57 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: 1.41
• LOG S: -2.68
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5