6-methyl-5-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 329880
• 分子式: C14H13N5OS
• 平均质量: 299.35092
• 单一同位素质量: 299.08408106
• SMILES: c1(nc(c2ncsc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cscn1)CCNC2
• InChI: InChI=1S/C14H13N5OS/c1-8-12(10-2-3-15-4-9(10)5-16-8)13-18-14(20-19-13)11-6-21-7-17-11/h5-7,15H,2-4H2,1H3
• InChIKey: ATXQPCZQULXBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(1,3-thiazol-4-yl)-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): -1.4414676
• LogD (pH = 7.4): 0.119086765
• Log P: 1.6646174
• 摩尔折射率: 101.0154 cm^3
• 极化性: 30.922022 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.83
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 2