3-methyl-7-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 672028
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H16N4O3/c1-12-15(8-20)14-6-7-22(10-13(14)9-21-12)18(24)11-23-16-4-2-3-5-17(16)26-19(23)25/h2-5,9H,6-7,10-11H2,1H3
• InChIKey: WIYMQIPILZYOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 3-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 3-methyl-7-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.143211
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8481233
• LogD (pH = 7.4): 0.8482396
• Log P: 0.8482411
• 摩尔折射率: 93.1587 cm^3
• 极化性: 35.315144 Å^3
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.94
• 极化表面积: 92.13 Å^2
• 可自由旋转的化学键: 2