N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 369203
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C1(=O)N(CC(=O)NCc2c3c(cnc2C)CNCC3)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H20N4O3/c1-10-13(12-2-3-16-6-11(12)7-17-10)8-18-14(20)9-19-4-5-22-15(19)21/h7,16H,2-6,8-9H2,1H3,(H,18,20)
• InChIKey: STXGQVPXGFTHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.934338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.032895
• LogD (pH = 7.4): -2.5006573
• Log P: -1.004045
• 摩尔折射率: 80.3222 cm^3
• 极化性: 30.909771 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: -1.3
• LOG S: -0.32
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4