N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{4-[(3-methoxyphenyl)methyl]morpholin-3-yl}acetamide

• ChemBase编号: 856797
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CC1N(Cc2cc(OC)ccc2)CCOC1
• Canonical SMILES: COc1cccc(c1)CN1CCOCC1CC(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H28N4O3/c1-14-19(15(2)23-22-14)11-21-20(25)10-17-13-27-8-7-24(17)12-16-5-4-6-18(9-16)26-3/h4-6,9,17H,7-8,10-13H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: FPROKEYEWWWXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{4-[(3-methoxyphenyl)methyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{4-[(3-methoxyphenyl)methyl]morpholin-3-yl}acetamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[4-(3-methoxybenzyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.825695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27175596
• LogD (pH = 7.4): 0.98335886
• Log P: 1.089556
• 摩尔折射率: 105.3527 cm^3
• 极化性: 40.203705 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.67
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7