2-[4-(3,4-difluorobenzoyl)morpholin-3-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 696739
• 分子式: C19H22F2N4O3
• 平均质量: 392.3997864
• 单一同位素质量: 392.16599702
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C(CC(=O)N(CCc2c[nH]nc2)C)COCC1
• Canonical SMILES: O=C(N(CCc1c[nH]nc1)C)CC1COCCN1C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N4O3/c1-24(5-4-13-10-22-23-11-13)18(26)9-15-12-28-7-6-25(15)19(27)14-2-3-16(20)17(21)8-14/h2-3,8,10-11,15H,4-7,9,12H2,1H3,(H,22,23)
• InChIKey: LSFILKHJFIIBDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,4-difluorobenzoyl)morpholin-3-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(3,4-difluorobenzoyl)morpholin-3-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-[4-(3,4-difluorobenzoyl)-3-morpholinyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0704916
• LogD (pH = 7.4): 1.0706308
• Log P: 1.0706326
• 摩尔折射率: 99.5619 cm^3
• 极化性: 36.81073 Å^3
• 极化表面积: 78.53 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: -0.2
• LOG S: -3.2
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6