N-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 612842
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(nc(sc1C)C)C(=O)N(CC1OCCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1nc(sc1C)C)CC1CCCO1
• InChI: InChI=1S/C20H26N2O3S/c1-14-19(21-15(2)26-14)20(23)22(13-18-5-4-12-25-18)11-10-16-6-8-17(24-3)9-7-16/h6-9,18H,4-5,10-13H2,1-3H3
• InChIKey: LYFNWMBOQZCJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-N-(tetrahydrofuran-2-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3588445
• LogD (pH = 7.4): 3.3588588
• Log P: 3.358859
• 摩尔折射率: 103.3487 cm^3
• 极化性: 39.45496 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: 1.89
• LOG S: -3.54
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7