2-methoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 698563
• 分子式: C15H12N4O2S
• 平均质量: 312.34638
• 单一同位素质量: 312.06809664
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1nc(sc1)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1csc(n1)C
• InChI: InChI=1S/C15H12N4O2S/c1-9-17-11(8-22-9)7-19-4-3-13-12(15(19)20)5-10(6-16)14(18-13)21-2/h3-5,8H,7H2,1-2H3
• InChIKey: UJHBTCOGRIIOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4350445
• LogD (pH = 7.4): 1.444458
• Log P: 1.4445795
• 摩尔折射率: 81.9663 cm^3
• 极化性: 30.444386 Å^3
• 极化表面积: 79.11 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.83
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 3