N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 693984
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1sc(nc1C)C(C)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H26N2O3S/c1-5-24-16-8-6-7-15(11-16)12-21(9-10-22)19(23)17-14(4)20-18(25-17)13(2)3/h6-8,11,13,22H,5,9-10,12H2,1-4H3
• InChIKey: YRDGMZHLBPTHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.793881
• LogD (pH = 7.4): 2.7939346
• Log P: 2.7939353
• 摩尔折射率: 100.2726 cm^3
• 极化性: 38.26732 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.78
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8