6-[(4-chlorophenyl)amino]-1-(2-methoxyethyl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 780685
• 分子式: C15H14ClN5O3
• 平均质量: 347.75636
• 单一同位素质量: 347.07851701
• SMILES: c12c(c(=O)nc([nH]c2=O)Nc2ccc(Cl)cc2)n(cn1)CCOC
• Canonical SMILES: COCCn1cnc2c1c(=O)nc([nH]c2=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C15H14ClN5O3/c1-24-7-6-21-8-17-11-12(21)14(23)20-15(19-13(11)22)18-10-4-2-9(16)3-5-10/h2-5,8H,6-7H2,1H3,(H2,18,19,20,22,23)
• InChIKey: YBHHRFHUTUDHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-chlorophenyl)amino]-1-(2-methoxyethyl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 6-[(4-chlorophenyl)amino]-1-(2-methoxyethyl)-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 6-[(4-chlorophenyl)amino]-1-(2-methoxyethyl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

JChem

• Acid pKa: 9.115783
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1183218
• LogD (pH = 7.4): 1.1110903
• Log P: 1.1184151
• 摩尔折射率: 89.0749 cm^3
• 极化性: 32.58926 Å^3
• 极化表面积: 97.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.16
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 5