1-{2-[4-phenyl-5-(quinolin-4-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

• ChemBase编号: 320199
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(c(ncn1CCN1C(=O)NCC1)c1ccccc1)c1c2c(ncc1)cccc2
• Canonical SMILES: O=C1NCCN1CCn1cnc(c1c1ccnc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C23H21N5O/c29-23-25-12-13-27(23)14-15-28-16-26-21(17-6-2-1-3-7-17)22(28)19-10-11-24-20-9-5-4-8-18(19)20/h1-11,16H,12-15H2,(H,25,29)
• InChIKey: AXFQDORZVMLMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-phenyl-5-(quinolin-4-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[4-phenyl-5-(quinolin-4-yl)imidazol-1-yl]ethyl}imidazolidin-2-one
• 别名: 1-[2-(4-phenyl-5-quinolin-4-yl-1H-imidazol-1-yl)ethyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.032729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.57704
• LogD (pH = 7.4): 2.7968237
• Log P: 2.800553
• 摩尔折射率: 111.5034 cm^3
• 极化性: 46.600933 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5