2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 543276
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)c1scc(n1)C(=O)N
• InChI: InChI=1S/C19H26N4O3S/c1-2-26-16-5-3-14(4-6-16)11-22-8-9-23(12-15(22)7-10-24)19-21-17(13-27-19)18(20)25/h3-6,13,15,24H,2,7-12H2,1H3,(H2,20,25)
• InChIKey: ALXINNDNKWDNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(4-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.205538
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2917517
• LogD (pH = 7.4): 1.6969153
• Log P: 1.8611772
• 摩尔折射率: 106.5771 cm^3
• 极化性: 40.378452 Å^3
• 极化表面积: 91.92 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: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.52
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 8