N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide

• ChemBase编号: 4513
• 分子式: C15H13ClIN3O2
• 平均质量: 429.64009
• 单一同位素质量: 428.97410235
• SMILES: c1(c(Cl)cc(cc1)NC(=O)c1cc(C)cc(I)c1O)C(=N)N
• Canonical SMILES: Cc1cc(I)c(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=N)N)O
• InChI: InChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)
• InChIKey: QKGFTDAISIBIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide
• IUPAC传统名: N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide
• 别名: N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE

登记号

• PubChem SID: 99443328; 160967945
• PubChem CID: 4300

理论计算性质

JChem

• Acid pKa: 7.2066793
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.9209976
• LogD (pH = 7.4): 3.3022084
• Log P: 3.4850185
• 摩尔折射率: 108.4534 cm^3
• 极化性: 36.110096 Å^3
• 极化表面积: 99.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.05
• LOG S: -4.83
• 溶解度: 6.30e-03 g/l

详细说明

DrugBank - DB06857

Drug information: experimental