3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

• ChemBase编号: 673066
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(nc(on1)c1cc(C#N)ccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: N#Cc1cccc(c1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H15N5O/c1-11-16(15-5-6-20-9-14(15)10-21-11)17-22-18(24-23-17)13-4-2-3-12(7-13)8-19/h2-4,7,10,20H,5-6,9H2,1H3
• InChIKey: JADFSDMKFOEBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
• IUPAC传统名: 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
• 别名: 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52956545
• LogD (pH = 7.4): 1.0306906
• Log P: 2.576805
• 摩尔折射率: 111.9006 cm^3
• 极化性: 34.937325 Å^3
• 极化表面积: 87.63 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: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.94
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 2