N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2-methoxyethyl)morpholine-4-carboxamide

• ChemBase编号: 602573
• 分子式: C16H22F2N2O4
• 平均质量: 344.3536864
• 单一同位素质量: 344.15476363
• SMILES: C(=O)(N1CC(OCC1)CCOC)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: COCCC1OCCN(C1)C(=O)Nc1ccc(cc1C)OC(F)F
• InChI: InChI=1S/C16H22F2N2O4/c1-11-9-12(24-15(17)18)3-4-14(11)19-16(21)20-6-8-23-13(10-20)5-7-22-2/h3-4,9,13,15H,5-8,10H2,1-2H3,(H,19,21)
• InChIKey: KCWSTMUCSXDMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2-methoxyethyl)morpholine-4-carboxamide
• IUPAC传统名: N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2-methoxyethyl)morpholine-4-carboxamide
• 别名: N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2-methoxyethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.016304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.461522
• LogD (pH = 7.4): 2.4615219
• Log P: 2.461522
• 摩尔折射率: 85.558 cm^3
• 极化性: 31.927639 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.54
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6