3-{2-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 753758
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H22N4O4S/c21-6-3-12-9-19(5-4-18(12)10-13-2-1-7-25-13)15(23)11-20-14(22)8-17-16(20)24/h1-2,7,12,21H,3-6,8-11H2,(H,17,24)
• InChIKey: SYTHVVXSHXOQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[3-(2-hydroxyethyl)-4-(2-thienylmethyl)-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.027408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.821051
• LogD (pH = 7.4): -1.3780578
• Log P: -1.1940527
• 摩尔折射率: 92.0235 cm^3
• 极化性: 35.527077 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.29
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 6