2-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)morpholine-4-carboxamide

• ChemBase编号: 488087
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C(=O)(N1CC(OCC1)Cc1ccc(F)cc1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3/c1-24-18-5-3-2-4-17(18)21-19(23)22-10-11-25-16(13-22)12-14-6-8-15(20)9-7-14/h2-9,16H,10-13H2,1H3,(H,21,23)
• InChIKey: WEENZKNVZFOXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)morpholine-4-carboxamide
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)morpholine-4-carboxamide
• 别名: 2-(4-fluorobenzyl)-N-(2-methoxyphenyl)-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.865258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.164194
• LogD (pH = 7.4): 3.1641803
• Log P: 3.1641943
• 摩尔折射率: 94.183 cm^3
• 极化性: 35.464443 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.88
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3