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

• ChemBase编号: 826522
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(nc(on1)Cc1nc(sc1)c1ccccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cc1csc(n1)c1ccccc1)CCNC2
• InChI: InChI=1S/C21H19N5OS/c1-13-19(17-7-8-22-10-15(17)11-23-13)20-25-18(27-26-20)9-16-12-28-21(24-16)14-5-3-2-4-6-14/h2-6,11-12,22H,7-10H2,1H3
• InChIKey: WSBZYSYFNVGQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-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): 0.60179096
• LogD (pH = 7.4): 2.1619828
• Log P: 3.7086012
• 摩尔折射率: 130.178 cm^3
• 极化性: 42.226357 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: 2.35
• LOG S: -3.04
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4