3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one

• ChemBase编号: 855170
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: N1(C(=O)CCc2nc(sc2)N)CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C18H26N4O3S/c1-13-2-4-16(25-13)11-21-7-8-22(10-15(21)6-9-23)17(24)5-3-14-12-26-18(19)20-14/h2,4,12,15,23H,3,5-11H2,1H3,(H2,19,20)
• InChIKey: PTEXOAUBFQVOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]propan-1-one
• 别名: 2-{4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.859515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9896474
• LogD (pH = 7.4): 0.2560627
• Log P: 0.34503055
• 摩尔折射率: 101.5717 cm^3
• 极化性: 38.556515 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.52
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7