5-(morpholin-4-ylmethyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}furan-3-carboxamide

• ChemBase编号: 709185
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)NCc2cc(n3nccc3)ccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N4O3/c25-20(17-12-19(27-15-17)14-23-7-9-26-10-8-23)21-13-16-3-1-4-18(11-16)24-6-2-5-22-24/h1-6,11-12,15H,7-10,13-14H2,(H,21,25)
• InChIKey: BWYIGVOGTVWDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-[3-(1H-pyrazol-1-yl)benzyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.888835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3099631
• LogD (pH = 7.4): 1.6347902
• Log P: 1.6409968
• 摩尔折射率: 103.0155 cm^3
• 极化性: 39.234932 Å^3
• 极化表面积: 72.53 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.87
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6