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

• ChemBase编号: 578860
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nc(c2ncsc2)on1)c1c2c(CN(CC2)C2CCOCC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cscn1)CCN(C2)C1CCOCC1
• InChI: InChI=1S/C19H21N5O2S/c1-12-17(18-22-19(26-23-18)16-10-27-11-21-16)15-2-5-24(9-13(15)8-20-12)14-3-6-25-7-4-14/h8,10-11,14H,2-7,9H2,1H3
• InChIKey: MYHFILZZCVZRNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(oxan-4-yl)-5-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-2-(oxan-4-yl)-5-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-(tetrahydro-2H-pyran-4-yl)-5-[5-(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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.57569027
• LogD (pH = 7.4): 1.2182769
• Log P: 1.986803
• 摩尔折射率: 124.7856 cm^3
• 极化性: 40.097046 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.62
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3