6-[(E)-[(7-hydroxy-4-oxo-4H-chromen-3-yl)methylidene]amino]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 194421
• 分子式: C14H9N3O4S
• 平均质量: 315.30396
• 单一同位素质量: 315.03137678
• SMILES: c1(=S)[nH]c(cc(=O)[nH]1)/N=C/c1c(=O)c2c(oc1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)/C=N/c1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C14H9N3O4S/c18-8-1-2-9-10(3-8)21-6-7(13(9)20)5-15-11-4-12(19)17-14(22)16-11/h1-6,18H,(H2,16,17,19,22)/b15-5+
• InChIKey: OIEBJHRKPSWWIL-PJQLUOCWSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(E)-[(7-hydroxy-4-oxo-4H-chromen-3-yl)methylidene]amino]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 6-[(E)-[(7-hydroxy-4-oxochromen-3-yl)methylidene]amino]-2-sulfanylidene-1,3-dihydropyrimidin-4-one

登记号

• PubChem SID: 164250331
• PubChem CID: 9616225

理论计算性质

• Acid pKa: 6.450163
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1125374
• LogD (pH = 7.4): 0.11517342
• Log P: 1.1897178
• 摩尔折射率: 92.3491 cm^3
• 极化性: 31.008907 Å^3
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds