2,2-dimethyl-6-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 615063
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H25NO4/c1-23(2)14-18(25)13-21(28-23)22(26)24-10-11-27-19(15-24)12-17-8-5-7-16-6-3-4-9-20(16)17/h3-9,13,19H,10-12,14-15H2,1-2H3
• InChIKey: QOIHBSAHCOJIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-6-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 2,2-dimethyl-6-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]-3H-pyran-4-one
• 别名: 2,2-dimethyl-6-{[2-(1-naphthylmethyl)-4-morpholinyl]carbonyl}-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): 3.0026608
• LogD (pH = 7.4): 3.0026615
• Log P: 3.0026615
• 摩尔折射率: 108.2521 cm^3
• 极化性: 42.73774 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: 3.98
• LOG S: -4.34
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3