2,2-difluoro-N-[2-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}morpholin-2-yl)ethyl]acetamide

• ChemBase编号: 349820
• 分子式: C15H24F2N4O2
• 平均质量: 330.3734664
• 单一同位素质量: 330.18673247
• SMILES: c1(n(ccn1)C(C)C)CN1CC(OCC1)CCNC(=O)C(F)F
• Canonical SMILES: O=C(C(F)F)NCCC1OCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C15H24F2N4O2/c1-11(2)21-6-5-18-13(21)10-20-7-8-23-12(9-20)3-4-19-15(22)14(16)17/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H,19,22)
• InChIKey: ILHCDKXSTKKEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-N-[2-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}morpholin-2-yl)ethyl]acetamide
• IUPAC传统名: 2,2-difluoro-N-(2-{4-[(1-isopropylimidazol-2-yl)methyl]morpholin-2-yl}ethyl)acetamide
• 别名: 2,2-difluoro-N-(2-{4-[(1-isopropyl-1H-imidazol-2-yl)methyl]morpholin-2-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.639055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4307165
• LogD (pH = 7.4): 0.18084447
• Log P: 0.20416117
• 摩尔折射率: 82.0891 cm^3
• 极化性: 31.403402 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.03
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6