7-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 822365
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1(nc(on1)CN1Cc2c(c(C#N)c(nc2)C)CC1)c1occc1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H15N5O2/c1-11-14(7-18)13-4-5-22(9-12(13)8-19-11)10-16-20-17(21-24-16)15-3-2-6-23-15/h2-3,6,8H,4-5,9-10H2,1H3
• InChIKey: NDZZVNHOKBDJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 7-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 7-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-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): 1.5186119
• LogD (pH = 7.4): 1.8741632
• Log P: 1.881241
• 摩尔折射率: 98.4242 cm^3
• 极化性: 32.99313 Å^3
• 极化表面积: 91.98 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: 7
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.2
• 极化表面积: 91.98 Å^2
• 可自由旋转的化学键: 3