N-{[3-(difluoromethoxy)phenyl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 541156
• 分子式: C18H20F2N2O4
• 平均质量: 366.3592064
• 单一同位素质量: 366.13911357
• SMILES: c1(C(=O)NCc2cc(OC(F)F)ccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)c1coc(c1)CN1CCOCC1)F
• InChI: InChI=1S/C18H20F2N2O4/c19-18(20)26-15-3-1-2-13(8-15)10-21-17(23)14-9-16(25-12-14)11-22-4-6-24-7-5-22/h1-3,8-9,12,18H,4-7,10-11H2,(H,21,23)
• InChIKey: AMHPQEYKNGJEOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9932888
• LogD (pH = 7.4): 2.3180594
• Log P: 2.3242652
• 摩尔折射率: 91.1259 cm^3
• 极化性: 34.23849 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: 1.36
• LOG S: -3.03
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7