2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 560714
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(nc(sc1C)C)C(=O)N(CC1OCCC1)CCOc1ccccc1
• Canonical SMILES: Cc1sc(c(n1)C(=O)N(CC1CCCO1)CCOc1ccccc1)C
• InChI: InChI=1S/C19H24N2O3S/c1-14-18(20-15(2)25-14)19(22)21(13-17-9-6-11-23-17)10-12-24-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3
• InChIKey: DHSMSLLPJWKKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide
• 别名: 2,5-dimethyl-N-(2-phenoxyethyl)-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): 3.1474311
• LogD (pH = 7.4): 3.1474454
• Log P: 3.1474454
• 摩尔折射率: 98.0701 cm^3
• 极化性: 37.62156 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: 1.7
• LOG S: -3.28
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7