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

• ChemBase编号: 864328
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nc(on1)CCn1c(nc2c1cccc2)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCn1c(C)nc3c1cccc3)CCNC2
• InChI: InChI=1S/C21H22N6O/c1-13-20(16-7-9-22-11-15(16)12-23-13)21-25-19(28-26-21)8-10-27-14(2)24-17-5-3-4-6-18(17)27/h3-6,12,22H,7-11H2,1-2H3
• InChIKey: OSTMXKRJOKOGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[2-(2-methyl-1,3-benzodiazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]-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): -1.2692707
• LogD (pH = 7.4): 0.95440257
• Log P: 2.5249305
• 摩尔折射率: 117.9643 cm^3
• 极化性: 42.025127 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: 1.42
• LOG S: -2.13
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4