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

• ChemBase编号: 495945
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(nc(on1)Cn1c(ncc1)c1ccccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cn1ccnc1c1ccccc1)CCNC2
• InChI: InChI=1S/C21H20N6O/c1-14-19(17-7-8-22-11-16(17)12-24-14)20-25-18(28-26-20)13-27-10-9-23-21(27)15-5-3-2-4-6-15/h2-6,9-10,12,22H,7-8,11,13H2,1H3
• InChIKey: ISRWXNDPOOEOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[(2-phenyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[(2-phenylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[(2-phenyl-1H-imidazol-1-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99997354
• LogD (pH = 7.4): 1.1294113
• Log P: 2.6950793
• 摩尔折射率: 127.9701 cm^3
• 极化性: 41.25991 Å^3
• 极化表面积: 81.66 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.23
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4