2-hydroxy-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 650686
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: N1(C(=O)CO)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: OCC(=O)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C17H19NO4/c1-21-15-5-4-12-8-14(3-2-13(12)9-15)16-10-18(6-7-22-16)17(20)11-19/h2-5,8-9,16,19H,6-7,10-11H2,1H3
• InChIKey: IRFHANRLKPZVIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethanone
• 别名: 2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.6313305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.997361
• LogD (pH = 7.4): 0.9973607
• Log P: 0.997361
• 摩尔折射率: 82.2322 cm^3
• 极化性: 33.177135 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.08
• LOG S: -3.17
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3