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

• ChemBase编号: 451642
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(nc(on1)c1cc2nc(sc2cc1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H17N5OS/c1-10-17(14-5-6-20-8-13(14)9-21-10)18-23-19(25-24-18)12-3-4-16-15(7-12)22-11(2)26-16/h3-4,7,9,20H,5-6,8H2,1-2H3
• InChIKey: IGZFEXROWVIPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(2-methyl-1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(2-methyl-1,3-benzothiazol-5-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): -0.08264402
• LogD (pH = 7.4): 1.4781673
• Log P: 3.0242836
• 摩尔折射率: 121.6904 cm^3
• 极化性: 40.165085 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: 2.38
• LOG S: -2.87
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 2