1,3-dimethyl-5-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methylidene}-1,3-diazinane-2,4,6-trione

• ChemBase编号: 297920
• 分子式: C17H21BN2O5S
• 平均质量: 376.23504
• 单一同位素质量: 376.12642318
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(s1)C=C1C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: CN1C(=O)N(C)C(=O)C(=Cc2ccc(s2)B2OC(C(O2)(C)C)(C)C)C1=O
• InChI: InChI=1S/C17H21BN2O5S/c1-16(2)17(3,4)25-18(24-16)12-8-7-10(26-12)9-11-13(21)19(5)15(23)20(6)14(11)22/h7-9H,1-6H3
• InChIKey: ACWASRSLONUFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methylidene}-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 1,3-dimethyl-5-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methylidene}-1,3-diazinane-2,4,6-trione
• 别名: 2-(1,3-二甲基-2,4,6-三氧代六氢嘧啶-5-亚基甲基)噻吩-5-硼酸频哪醇酯; 1,3-Dimethyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienylmethylene]pyrimidine-2,4,6-trione; 2-(1,3-Dimethyl-2,4,6-trioxohexahydropyrimidin-5-ylidenemethyl)thiophene-5-boronic acid pinacol ester

登记号

• MDL号: MFCD16294525
• PubChem SID: 180683451
• PubChem CID: 71306514

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0321
• LogD (pH = 7.4): 3.0321
• Log P: 3.0321
• 摩尔折射率: 91.6195 cm^3
• 极化性: 37.236305 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 95%