2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]acetamide

• ChemBase编号: 500033
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)CC(=O)N
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)CC(=O)N
• InChI: InChI=1S/C17H20N2O3/c1-21-15-5-4-12-8-14(3-2-13(12)9-15)16-10-19(6-7-22-16)11-17(18)20/h2-5,8-9,16H,6-7,10-11H2,1H3,(H2,18,20)
• InChIKey: FMJHMIUNTSNYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]acetamide
• IUPAC传统名: 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]acetamide
• 别名: 2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.045687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9662008
• LogD (pH = 7.4): 1.2535293
• Log P: 1.2587554
• 摩尔折射率: 84.1656 cm^3
• 极化性: 34.09227 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.0
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4