6-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 860421
• 分子式: C19H22FNO4
• 平均质量: 347.3806832
• 单一同位素质量: 347.15328641
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H22FNO4/c1-19(2)11-15(22)10-17(25-19)18(23)21-6-7-24-16(12-21)9-13-4-3-5-14(20)8-13/h3-5,8,10,16H,6-7,9,11-12H2,1-2H3
• InChIKey: QFVNOIROYFKEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-{[2-(3-fluorobenzyl)-4-morpholinyl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.374065
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.155886
• LogD (pH = 7.4): 2.1558867
• Log P: 2.1558867
• 摩尔折射率: 92.0183 cm^3
• 极化性: 34.947086 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.64
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3