5-[5-(1H-imidazol-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 765333
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nc(on1)Cn1cncc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cn1cncc1)CCNC2
• InChI: InChI=1S/C15H16N6O/c1-10-14(12-2-3-16-6-11(12)7-18-10)15-19-13(22-20-15)8-21-5-4-17-9-21/h4-5,7,9,16H,2-3,6,8H2,1H3
• InChIKey: JDGWELQAQFDMHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1311953
• LogD (pH = 7.4): -0.99888635
• Log P: 0.61387336
• 摩尔折射率: 92.8685 cm^3
• 极化性: 31.00401 Å^3
• 极化表面积: 81.66 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: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -1.2
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3