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

• ChemBase编号: 366927
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc(on1)Cc1ccc(cc1)C(C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cc1ccc(cc1)C(C)C)CCNC2
• InChI: InChI=1S/C21H24N4O/c1-13(2)16-6-4-15(5-7-16)10-19-24-21(25-26-19)20-14(3)23-12-17-11-22-9-8-18(17)20/h4-7,12-13,22H,8-11H2,1-3H3
• InChIKey: OJFSCCKNXLBJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(5-{[4-(propan-2-yl)phenyl]methyl}-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[(4-isopropylphenyl)methyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(4-isopropylbenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8072726
• LogD (pH = 7.4): 2.3672385
• Log P: 3.9139466
• 摩尔折射率: 114.4308 cm^3
• 极化性: 39.63101 Å^3
• 极化表面积: 63.84 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.58
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4