5-amino-2-(3,4-dihydroxy-5-{[tris(4-methylphenyl)methoxy]methyl}oxolan-2-yl)-2,3-dihydro-1,2,4-triazin-3-one

• ChemBase编号: 183647
• 分子式: C30H32N4O5
• 平均质量: 528.59888
• 单一同位素质量: 528.23727014
• SMILES: n1(C2C(C(C(O2)COC(c2ccc(cc2)C)(c2ccc(cc2)C)c2ccc(cc2)C)O)O)c(=O)nc(cn1)N
• Canonical SMILES: OC1C(COC(c2ccc(cc2)C)(c2ccc(cc2)C)c2ccc(cc2)C)OC(C1O)n1ncc(nc1=O)N
• InChI: InChI=1S/C30H32N4O5/c1-18-4-10-21(11-5-18)30(22-12-6-19(2)7-13-22,23-14-8-20(3)9-15-23)38-17-24-26(35)27(36)28(39-24)34-29(37)33-25(31)16-32-34/h4-16,24,26-28,35-36H,17H2,1-3H3,(H2,31,33,37)
• InChIKey: WINPBGKQLPWUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-2-(3,4-dihydroxy-5-{[tris(4-methylphenyl)methoxy]methyl}oxolan-2-yl)-2,3-dihydro-1,2,4-triazin-3-one
• IUPAC传统名: 5-amino-2-(3,4-dihydroxy-5-{[tris(4-methylphenyl)methoxy]methyl}oxolan-2-yl)-1,2,4-triazin-3-one

登记号

• PubChem SID: 164239557
• PubChem CID: 16395761

理论计算性质

• Acid pKa: 12.523937
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 4.566065
• LogD (pH = 7.4): 4.566062
• Log P: 4.5660653
• 摩尔折射率: 147.5224 cm^3
• 极化性: 56.339493 Å^3
• 极化表面积: 129.97 Å^2
• 可自由旋转的化学键: 7
• 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