1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 677498
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H23N3O3S/c1-13-18-14(12-24-13)9-17(22)20-6-5-19(15(10-20)4-7-21)11-16-3-2-8-23-16/h2-3,8,12,15,21H,4-7,9-11H2,1H3
• InChIKey: VUEAOPVPAKIZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 2-{1-(2-furylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.92172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6255929
• LogD (pH = 7.4): 0.42049056
• Log P: 0.4805756
• 摩尔折射率: 92.1398 cm^3
• 极化性: 35.569027 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 2.18
• LOG S: -3.61
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6