N-(3,5-difluorophenyl)-4-[(4-methylphenyl)methyl]morpholine-2-carboxamide

• ChemBase编号: 654140
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: C(=O)(C1CN(Cc2ccc(cc2)C)CCO1)Nc1cc(cc(c1)F)F
• Canonical SMILES: O=C(C1OCCN(C1)Cc1ccc(cc1)C)Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H20F2N2O2/c1-13-2-4-14(5-3-13)11-23-6-7-25-18(12-23)19(24)22-17-9-15(20)8-16(21)10-17/h2-5,8-10,18H,6-7,11-12H2,1H3,(H,22,24)
• InChIKey: QSTQIWXDUQNMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-difluorophenyl)-4-[(4-methylphenyl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-(3,5-difluorophenyl)-4-[(4-methylphenyl)methyl]morpholine-2-carboxamide
• 别名: N-(3,5-difluorophenyl)-4-(4-methylbenzyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.070467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3271122
• LogD (pH = 7.4): 3.5273805
• Log P: 3.6192088
• 摩尔折射率: 93.2564 cm^3
• 极化性: 34.77299 Å^3
• 极化表面积: 41.57 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: 3.27
• LOG S: -4.52
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4