5-tert-butyl-4-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 693899
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C20H25FN2O3/c1-20(2,3)18-14(10-16(26-18)19(22)24)11-23-8-9-25-17(12-23)13-4-6-15(21)7-5-13/h4-7,10,17H,8-9,11-12H2,1-3H3,(H2,22,24)
• InChIKey: HEUVGLSVRWVEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0254762
• LogD (pH = 7.4): 2.9552174
• Log P: 2.9990287
• 摩尔折射率: 98.1871 cm^3
• 极化性: 37.288273 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.04
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5