1-{2-methyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 605305
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)CC(C1)c1cnccc1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H20N4O2/c1-13-4-5-14(9-17(13)23-8-7-21-19(23)25)18(24)22-11-16(12-22)15-3-2-6-20-10-15/h2-6,9-10,16H,7-8,11-12H2,1H3,(H,21,25)
• InChIKey: NNNIFLULZNKZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80430925
• LogD (pH = 7.4): 0.88772744
• Log P: 0.8889316
• 摩尔折射率: 94.8052 cm^3
• 极化性: 35.54888 Å^3
• 极化表面积: 65.54 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: -0.7
• LOG S: -1.06
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3