6-methyl-5-{5-[(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 755281
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: c1(nc(Cn2nc(nn2)c2ccccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cn1nnc(n1)c1ccccc1)CCNC2
• InChI: InChI=1S/C19H18N8O/c1-12-17(15-7-8-20-9-14(15)10-21-12)19-22-16(28-25-19)11-27-24-18(23-26-27)13-5-3-2-4-6-13/h2-6,10,20H,7-9,11H2,1H3
• InChIKey: PIZZSNPFUWXZMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3224041
• LogD (pH = 7.4): 1.2378093
• Log P: 2.7840257
• 摩尔折射率: 137.5952 cm^3
• 极化性: 39.515816 Å^3
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.9
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 4