3-methyl-7-[3-(1,2-oxazinan-2-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 562723
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)CCN2OCCCC2)Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C17H22N4O2/c1-13-16(10-18)15-4-7-20(12-14(15)11-19-13)17(22)5-8-21-6-2-3-9-23-21/h11H,2-9,12H2,1H3
• InChIKey: DWAHLXKIJJFYFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.097882606
• LogD (pH = 7.4): 0.09858412
• Log P: 0.09859308
• 摩尔折射率: 86.9593 cm^3
• 极化性: 33.417934 Å^3
• 极化表面积: 69.46 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.5
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 3