7-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 611544
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c12c([nH]c(n1)CCN(CC)CC)CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: CCN(CCc1[nH]c2c(n1)C(=O)NCC(C2)c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C19H25ClN4O/c1-3-24(4-2)10-9-17-22-16-11-14(12-21-19(25)18(16)23-17)13-5-7-15(20)8-6-13/h5-8,14H,3-4,9-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: GGXNTIIAKOWXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.369338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6760883
• LogD (pH = 7.4): 0.80632204
• Log P: 2.447945
• 摩尔折射率: 101.9957 cm^3
• 极化性: 38.658234 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.26
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6