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

• ChemBase编号: 562396
• 分子式: C18H15N5OS2
• 平均质量: 381.4746
• 单一同位素质量: 381.07180213
• SMILES: c1(nc(c2nc(sc2)c2sccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1csc(n1)c1cccs1)CCNC2
• InChI: InChI=1S/C18H15N5OS2/c1-10-15(12-4-5-19-7-11(12)8-20-10)16-22-17(24-23-16)13-9-26-18(21-13)14-3-2-6-25-14/h2-3,6,8-9,19H,4-5,7H2,1H3
• InChIKey: DSFLACBBLNCSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[2-(thiophen-2-yl)-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-[2-(thiophen-2-yl)-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-[2-(2-thienyl)-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): 0.2793749
• LogD (pH = 7.4): 1.8399283
• Log P: 3.3854542
• 摩尔折射率: 133.0069 cm^3
• 极化性: 39.867985 Å^3
• 极化表面积: 76.73 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: 2.52
• LOG S: -3.12
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 3