1-[4-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxoethyl)phenyl]imidazolidin-2-one

• ChemBase编号: 364098
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C1(=O)N(c2ccc(CC(=O)N3Cc4n(cnc4)CCC3)cc2)CCN1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C18H21N5O2/c24-17(21-7-1-8-22-13-19-11-16(22)12-21)10-14-2-4-15(5-3-14)23-9-6-20-18(23)25/h2-5,11,13H,1,6-10,12H2,(H,20,25)
• InChIKey: HVEWNMRNKGDWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxoethyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxoethyl)phenyl]imidazolidin-2-one
• 别名: 1-{4-[2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-2-oxoethyl]phenyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7652177
• LogD (pH = 7.4): -0.3225741
• Log P: -0.29009926
• 摩尔折射率: 93.8025 cm^3
• 极化性: 35.406338 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.37
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3