3-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 419936
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(NC(=O)CCN2CC(N(Cc3oc(cc3)C)CC2)CCO)nccs1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)CCC(=O)Nc1nccs1
• InChI: InChI=1S/C18H26N4O3S/c1-14-2-3-16(25-14)13-22-9-8-21(12-15(22)5-10-23)7-4-17(24)20-18-19-6-11-26-18/h2-3,6,11,15,23H,4-5,7-10,12-13H2,1H3,(H,19,20,24)
• InChIKey: ZARAQXNAJNNMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-{3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.769658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5101328
• LogD (pH = 7.4): 0.25256982
• Log P: 0.9435356
• 摩尔折射率: 102.7623 cm^3
• 极化性: 38.938435 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.71
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 8