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

• ChemBase编号: 442796
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(nc(on1)c1c(c2n(ccn2)C)cccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccccc1c1nccn1C)CCNC2
• InChI: InChI=1S/C21H20N6O/c1-13-18(15-7-8-22-11-14(15)12-24-13)19-25-21(28-26-19)17-6-4-3-5-16(17)20-23-9-10-27(20)2/h3-6,9-10,12,22H,7-8,11H2,1-2H3
• InChIKey: KBOBFLHDEKMHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[2-(1-methylimidazol-2-yl)phenyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7642699
• LogD (pH = 7.4): 1.2937638
• Log P: 2.8541954
• 摩尔折射率: 139.1321 cm^3
• 极化性: 41.965214 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: 1.28
• LOG S: -2.0
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3