5-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-4-(4-methylbenzoyloxy)-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate

• ChemBase编号: 181145
• 分子式: C32H29N3O9
• 平均质量: 599.58736
• 单一同位素质量: 599.19037952
• SMILES: n1(C2C(C(C(O2)COC(=O)c2ccc(cc2)C)OC(=O)c2ccc(cc2)C)OC(=O)c2ccc(cc2)C)c(=O)[nH]c(=O)cn1
• Canonical SMILES: Cc1ccc(cc1)C(=O)OC1C(COC(=O)c2ccc(cc2)C)OC(C1OC(=O)c1ccc(cc1)C)n1ncc(=O)[nH]c1=O
• InChI: InChI=1S/C32H29N3O9/c1-18-4-10-21(11-5-18)29(37)41-17-24-26(43-30(38)22-12-6-19(2)7-13-22)27(44-31(39)23-14-8-20(3)9-15-23)28(42-24)35-32(40)34-25(36)16-33-35/h4-16,24,26-28H,17H2,1-3H3,(H,34,36,40)
• InChIKey: ZRSOSQMNRACOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-4-(4-methylbenzoyloxy)-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate
• IUPAC传统名: 5-(3,5-dioxo-4H-1,2,4-triazin-2-yl)-4-(4-methylbenzoyloxy)-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate

登记号

• PubChem SID: 164237055
• PubChem CID: 3592770

理论计算性质

• Acid pKa: 7.781108
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 6.6319165
• LogD (pH = 7.4): 6.4852085
• Log P: 6.634158
• 摩尔折射率: 155.2078 cm^3
• 极化性: 59.763237 Å^3
• 极化表面积: 149.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds