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

• ChemBase编号: 817460
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c1(nc(on1)c1cc2scnc2cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc3c(c1)scn3)CCNC2
• InChI: InChI=1S/C18H15N5OS/c1-10-16(13-4-5-19-7-12(13)8-20-10)17-22-18(24-23-17)11-2-3-14-15(6-11)25-9-21-14/h2-3,6,8-9,19H,4-5,7H2,1H3
• InChIKey: UPSAWHABBQOCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-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): -0.32000217
• LogD (pH = 7.4): 1.2403038
• Log P: 2.7864175
• 摩尔折射率: 117.2497 cm^3
• 极化性: 38.405716 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: 1.88
• LOG S: -2.34
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 2