5-(morpholin-4-ylmethyl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}furan-3-carboxamide

• ChemBase编号: 375482
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(C(=O)NC(c2ccc(n3ncnc3)cc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C20H23N5O3/c1-15(16-2-4-18(5-3-16)25-14-21-13-22-25)23-20(26)17-10-19(28-12-17)11-24-6-8-27-9-7-24/h2-5,10,12-15H,6-9,11H2,1H3,(H,23,26)
• InChIKey: GNVUKAPTJHEUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.040834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0400977
• LogD (pH = 7.4): 1.3648483
• Log P: 1.3710521
• 摩尔折射率: 106.6084 cm^3
• 极化性: 40.20243 Å^3
• 极化表面积: 85.42 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: 1
• Log P: 0.72
• LOG S: -2.6
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6