N-methyl-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 763257
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(=O)n(ccc2c1cccn2)CC(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)Cn1ccc2c(c1=O)cccn2)CCc1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-21(12-9-15-6-3-2-4-7-15)18(23)14-22-13-10-17-16(19(22)24)8-5-11-20-17/h2-8,10-11,13H,9,12,14H2,1H3
• InChIKey: HMXDPIRUCFPIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-methyl-2-(5-oxo-1,6-naphthyridin-6-yl)-N-(2-phenylethyl)acetamide
• 别名: N-methyl-2-(5-oxo-1,6-naphthyridin-6(5H)-yl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.324795
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6924587
• LogD (pH = 7.4): 1.6953841
• Log P: 1.6954216
• 摩尔折射率: 92.7963 cm^3
• 极化性: 35.059772 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.17
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5