1-{2-methyl-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 704242
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCN(c3nccs3)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H21N5O2S/c1-13-2-3-14(12-15(13)23-6-4-19-17(23)25)16(24)21-7-9-22(10-8-21)18-20-5-11-26-18/h2-3,5,11-12H,4,6-10H2,1H3,(H,19,25)
• InChIKey: WVNGEUWLYBGBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[4-(1,3-thiazol-2-yl)-1-piperazinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6845824
• LogD (pH = 7.4): 1.6863023
• Log P: 1.6863242
• 摩尔折射率: 100.7846 cm^3
• 极化性: 37.25394 Å^3
• 极化表面积: 68.78 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: -0.86
• LOG S: -2.48
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3