2-(dimethyl-1,3-thiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 575910
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(CC(=O)N(Cc2ccc(cc2)OC)CC2OCCC2)sc(nc1C)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cc1sc(nc1C)C)CC1CCCO1
• InChI: InChI=1S/C20H26N2O3S/c1-14-19(26-15(2)21-14)11-20(23)22(13-18-5-4-10-25-18)12-16-6-8-17(24-3)9-7-16/h6-9,18H,4-5,10-13H2,1-3H3
• InChIKey: ZGTGMUADQDAHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-methoxybenzyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2805815
• LogD (pH = 7.4): 2.2824378
• Log P: 2.2824616
• 摩尔折射率: 102.3364 cm^3
• 极化性: 39.647125 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.71
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7