1-(2-methylphenyl)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazin-2-one

• ChemBase编号: 725323
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)CN(C(=O)c2sc(cc2)C2OCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C20H22N2O3S/c1-14-5-2-3-6-15(14)22-11-10-21(13-19(22)23)20(24)18-9-8-17(26-18)16-7-4-12-25-16/h2-3,5-6,8-9,16H,4,7,10-13H2,1H3
• InChIKey: DAIRZMSODYBWTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(2-methylphenyl)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazin-2-one
• 别名: 1-(2-methylphenyl)-4-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.289295
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.776148
• LogD (pH = 7.4): 2.776148
• Log P: 2.776148
• 摩尔折射率: 100.9321 cm^3
• 极化性: 38.37632 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3