6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 682482
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: c1(=O)n(ccc2c1cccn2)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C14H13N3O2/c1-2-10-8-11(19-16-10)9-17-7-5-13-12(14(17)18)4-3-6-15-13/h3-8H,2,9H2,1H3
• InChIKey: ITHMRKXRMMDWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,6-naphthyridin-5-one
• 别名: 6-[(3-ethylisoxazol-5-yl)methyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4018459
• LogD (pH = 7.4): 1.4047825
• Log P: 1.4048201
• 摩尔折射率: 70.879 cm^3
• 极化性: 26.09057 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.02
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 3