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

• ChemBase编号: 194417
• 分子式: C15H11N3O4S
• 平均质量: 329.33054
• 单一同位素质量: 329.04702685
• SMILES: c1(=S)[nH]c(cc(=O)[nH]1)/N=C/c1c(=O)c2c(oc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)/C=N/c1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C15H11N3O4S/c1-21-9-2-3-10-11(4-9)22-7-8(14(10)20)6-16-12-5-13(19)18-15(23)17-12/h2-7H,1H3,(H2,17,18,19,23)/b16-6+
• InChIKey: OYHOCVJWMNVIOK-OMCISZLKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250327
• PubChem CID: 9616224

理论计算性质

• Acid pKa: 7.9181457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.297996
• LogD (pH = 7.4): 1.2212814
• Log P: 1.3356118
• 摩尔折射率: 96.8314 cm^3
• 极化性: 32.911396 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 3
• 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