1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-4-methylpentane-1,2-dione

• ChemBase编号: 519335
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C21H25NO4/c1-14(2)10-19(23)21(24)22-8-9-26-20(13-22)17-5-4-16-12-18(25-3)7-6-15(16)11-17/h4-7,11-12,14,20H,8-10,13H2,1-3H3
• InChIKey: RYCUSAZLSZSCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-4-methylpentane-1,2-dione
• IUPAC传统名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-4-methylpentane-1,2-dione
• 别名: 1-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-4-methyl-1-oxopentan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5359523
• LogD (pH = 7.4): 3.5359523
• Log P: 3.5359523
• 摩尔折射率: 99.6525 cm^3
• 极化性: 40.000355 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: 2.68
• LOG S: -4.08
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5