N-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 426693
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: c1(C(=O)NCC(c2c(F)cccc2)O)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCC(c1ccccc1F)O
• InChI: InChI=1S/C18H21FN2O4/c19-16-4-2-1-3-15(16)17(22)10-20-18(23)13-9-14(25-12-13)11-21-5-7-24-8-6-21/h1-4,9,12,17,22H,5-8,10-11H2,(H,20,23)
• InChIKey: HYKNBUNUSFMPMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7364761
• LogD (pH = 7.4): 1.0613368
• Log P: 1.0675453
• 摩尔折射率: 90.8327 cm^3
• 极化性: 34.355278 Å^3
• 极化表面积: 74.94 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: 2
• Log P: 0.4
• LOG S: -2.08
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6