N-methyl-2-[4-(propan-2-yl)morpholin-2-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 616421
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CC2CN(C(C)C)CCO2)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-16(2)23-11-12-26-19(15-23)13-20(25)22(3)14-17-5-7-18(8-6-17)24-10-4-9-21-24/h4-10,16,19H,11-15H2,1-3H3
• InChIKey: NIHJBIUHHNAYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(propan-2-yl)morpholin-2-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(4-isopropyl-2-morpholinyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.012981396
• LogD (pH = 7.4): 1.6357926
• Log P: 1.9705162
• 摩尔折射率: 103.2741 cm^3
• 极化性: 40.35815 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.45
• LOG S: -3.04
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6