N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 745818
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(cc(no1)c1ccccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H20N4O2/c1-13-17(16-7-8-21-10-15(16)11-22-13)12-23-20(25)19-9-18(24-26-19)14-5-3-2-4-6-14/h2-6,9,11,21H,7-8,10,12H2,1H3,(H,23,25)
• InChIKey: MNAFNUZYDBRAMI-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]-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-phenyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.724686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4272459
• LogD (pH = 7.4): 0.10499915
• Log P: 1.6015925
• 摩尔折射率: 99.7216 cm^3
• 极化性: 38.643818 Å^3
• 极化表面积: 80.05 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: 0.37
• LOG S: -0.76
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4