N-[2-(2-fluorophenoxy)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 645351
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCOc1c(F)cccc1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCOc1ccccc1F
• InChI: InChI=1S/C18H21FN2O4/c19-16-3-1-2-4-17(16)24-8-5-20-18(22)14-11-15(25-13-14)12-21-6-9-23-10-7-21/h1-4,11,13H,5-10,12H2,(H,20,22)
• InChIKey: SKTHFAIGPAMOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.892802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2863669
• LogD (pH = 7.4): 1.6112478
• Log P: 1.6174567
• 摩尔折射率: 90.8098 cm^3
• 极化性: 34.41568 Å^3
• 极化表面积: 63.94 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: 1
• Log P: 1.1
• LOG S: -2.68
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7