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

• ChemBase编号: 409458
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: n1c(c(sc1)CCN(C(=O)CCc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CCC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H22N2O2S/c1-13-16(22-12-18-13)10-11-19(2)17(20)9-8-14-6-4-5-7-15(14)21-3/h4-7,12H,8-11H2,1-3H3
• InChIKey: XPECHJJOZNHOBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4737098
• LogD (pH = 7.4): 2.4740336
• Log P: 2.4740376
• 摩尔折射率: 89.1074 cm^3
• 极化性: 34.23089 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: 2.27
• LOG S: -3.46
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7