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

• ChemBase编号: 833402
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: c1(ncc(s1)CN1CC(N(Cc2oc(cc2)C)CC1)CCO)N1CCOCC1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C20H30N4O3S/c1-16-2-3-18(27-16)14-24-6-5-22(13-17(24)4-9-25)15-19-12-21-20(28-19)23-7-10-26-11-8-23/h2-3,12,17,25H,4-11,13-15H2,1H3
• InChIKey: ULXMDBMKRHHDBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47734064
• LogD (pH = 7.4): 1.1711111
• Log P: 1.5406936
• 摩尔折射率: 111.6008 cm^3
• 极化性: 42.496838 Å^3
• 极化表面积: 65.21 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -1.91
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 7