2,2-dimethyl-6-[2-(3-phenylpropyl)morpholine-4-carbonyl]-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 822829
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1=CC(=O)CC(O1)(C)C)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H27NO4/c1-21(2)14-17(23)13-19(26-21)20(24)22-11-12-25-18(15-22)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,13,18H,6,9-12,14-15H2,1-2H3
• InChIKey: JYDQXGYQDQEBAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.374063
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9023213
• LogD (pH = 7.4): 2.902322
• Log P: 2.902322
• 摩尔折射率: 101.0039 cm^3
• 极化性: 38.845543 Å^3
• 极化表面积: 55.84 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: 0
• Log P: 3.72
• LOG S: -4.1
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5