1-(acetyloxy)-3-({3-amino-5-[(2,3-dihydroxypropyl)(methyl)carbamoyl]-2,4,6-triiodophenyl}formamido)propan-2-yl acetate

• ChemBase编号: 159869
• 分子式: C19H24I3N3O8
• 平均质量: 803.12257
• 单一同位素质量: 802.86975874
• SMILES: c1(c(c(c(c(c1I)C(=O)NCC(COC(=O)C)OC(=O)C)I)N)I)C(=O)N(CC(CO)O)C
• Canonical SMILES: OCC(CN(C(=O)c1c(I)c(C(=O)NCC(OC(=O)C)COC(=O)C)c(c(c1I)N)I)C)O
• InChI: InChI=1S/C19H24I3N3O8/c1-8(27)32-7-11(33-9(2)28)4-24-18(30)12-14(20)13(16(22)17(23)15(12)21)19(31)25(3)5-10(29)6-26/h10-11,26,29H,4-7,23H2,1-3H3,(H,24,30)
• InChIKey: RPSHKHQRNNUWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(acetyloxy)-3-({3-amino-5-[(2,3-dihydroxypropyl)(methyl)carbamoyl]-2,4,6-triiodophenyl}formamido)propan-2-yl acetate
• IUPAC传统名: 1-(acetyloxy)-3-({3-amino-5-[(2,3-dihydroxypropyl)(methyl)carbamoyl]-2,4,6-triiodophenyl}formamido)propan-2-yl acetate
• 别名: 5-Amino-N'-[2,3-bis(acetyloxy)propyl]-N-(2,3-dihydroxypropy)-2,4,6-triiodo-N-methyl-1,3-benzenedicarboxamide

登记号

• PubChem SID: 162254004
• PubChem CID: 71313166

理论计算性质

• Acid pKa: 12.370906
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.5448371
• LogD (pH = 7.4): 0.54483485
• Log P: 0.544839
• 摩尔折射率: 146.5054 cm^3
• 极化性: 56.699596 Å^3
• 极化表面积: 168.49 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A601935

Intermediate in the preparation of Iopromide.