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

• ChemBase编号: 530158
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(nc(c2nc(sc2)Cc2ccccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1csc(n1)Cc1ccccc1)CCNC2
• InChI: InChI=1S/C21H19N5OS/c1-13-19(16-7-8-22-10-15(16)11-23-13)20-25-21(27-26-20)17-12-28-18(24-17)9-14-5-3-2-4-6-14/h2-6,11-12,22H,7-10H2,1H3
• InChIKey: XNEBVQYEXGVTQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2-benzyl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(2-benzyl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2-benzyl-1,3-thiazol-4-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): 0.60251075
• LogD (pH = 7.4): 2.1630723
• Log P: 3.7086012
• 摩尔折射率: 130.178 cm^3
• 极化性: 42.26216 Å^3
• 极化表面积: 76.73 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: 2.6
• LOG S: -3.25
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4