N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenoxypropanamide

• ChemBase编号: 396325
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: n1c(c(sc1)CCN(C(=O)CCOc1ccccc1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCOc1ccccc1
• InChI: InChI=1S/C16H20N2O2S/c1-13-15(21-12-17-13)8-10-18(2)16(19)9-11-20-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3
• InChIKey: XAFYBGKSXQMIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenoxypropanamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenoxypropanamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenoxypropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.106389
• LogD (pH = 7.4): 2.1067126
• Log P: 2.1067169
• 摩尔折射率: 83.9828 cm^3
• 极化性: 32.394756 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.17
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7