3-methyl-7-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 357062
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(noc(c1)C(C)C)C(=O)N1Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H18N4O2/c1-10(2)16-6-15(20-23-16)17(22)21-5-4-13-12(9-21)8-19-11(3)14(13)7-18/h6,8,10H,4-5,9H2,1-3H3
• InChIKey: SKSKYRQEEYKNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 7-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 7-[(5-isopropylisoxazol-3-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6427283
• LogD (pH = 7.4): 1.6428446
• Log P: 1.6428461
• 摩尔折射率: 86.2235 cm^3
• 极化性: 31.716896 Å^3
• 极化表面积: 83.02 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: 1.54
• LOG S: -3.05
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 2