2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 331679
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(ncc(s1)CN1CC(N(Cc2oc(cc2)C)CC1)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H28N4O2S/c1-14-4-5-16(24-14)12-22-8-7-21(11-15(22)6-9-23)13-17-10-19-18(25-17)20(2)3/h4-5,10,15,23H,6-9,11-13H2,1-3H3
• InChIKey: NWCMNWYLLQFUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

Provided by Chembridge

• LOG S: -2.04
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.55

JChem

• 摩尔折射率: 102.5263 cm^3
• 极化性: 38.829952 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26701054
• LogD (pH = 7.4): 1.3847197
• Log P: 1.7591941