2-[2-methyl-4-(quinolin-8-yl)phenoxy]acetamide

• ChemBase编号: 706038
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c1(c2cc(c(OCC(=O)N)cc2)C)c2ncccc2ccc1
• Canonical SMILES: NC(=O)COc1ccc(cc1C)c1cccc2c1nccc2
• InChI: InChI=1S/C18H16N2O2/c1-12-10-14(7-8-16(12)22-11-17(19)21)15-6-2-4-13-5-3-9-20-18(13)15/h2-10H,11H2,1H3,(H2,19,21)
• InChIKey: IGBMWAUZHBRTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(quinolin-8-yl)phenoxy]acetamide
• IUPAC传统名: 2-[2-methyl-4-(quinolin-8-yl)phenoxy]acetamide
• 别名: 2-(2-methyl-4-quinolin-8-ylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.863497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7934775
• LogD (pH = 7.4): 2.8047705
• Log P: 2.8049166
• 摩尔折射率: 84.5267 cm^3
• 极化性: 35.30486 Å^3
• 极化表面积: 65.21 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.75
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 4