4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]morpholine-2-carboxamide

• ChemBase编号: 339716
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CC(C(=O)N)OCC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCOC(C1)C(=O)N
• InChI: InChI=1S/C17H20N4O5/c1-24-13-4-2-3-5-14(13)26-10-11-8-12(20-19-11)17(23)21-6-7-25-15(9-21)16(18)22/h2-5,8,15H,6-7,9-10H2,1H3,(H2,18,22)(H,19,20)
• InChIKey: SPEOHDYBJNMLEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]morpholine-2-carboxamide
• 别名: 4-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.078387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.045111608
• LogD (pH = 7.4): -0.04598672
• Log P: -0.0450992
• 摩尔折射率: 92.3883 cm^3
• 极化性: 35.10175 Å^3
• 极化表面积: 119.77 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: 6
• 质子供体: 2
• Log P: -2.06
• LOG S: -1.38
• 极化表面积: 119.77 Å^2
• 可自由旋转的化学键: 6