5-methoxy-2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-4H-pyran-4-one

• ChemBase编号: 458419
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1c(=O)c(coc1CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C22H23NO5/c1-25-18-6-5-15-9-17(4-3-16(15)10-18)21-13-23(7-8-27-21)12-19-11-20(24)22(26-2)14-28-19/h3-6,9-11,14,21H,7-8,12-13H2,1-2H3
• InChIKey: QVBFZGQBYVNJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}pyran-4-one
• 别名: 5-methoxy-2-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]methyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4010677
• LogD (pH = 7.4): 2.7127829
• Log P: 2.718637
• 摩尔折射率: 108.0144 cm^3
• 极化性: 42.33237 Å^3
• 极化表面积: 57.23 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: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.46
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 5