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

• ChemBase编号: 729524
• 分子式: C13H16N2OS2
• 平均质量: 280.40894
• 单一同位素质量: 280.07040514
• SMILES: n1c(c(sc1)CCC(=O)NCc1c(ccs1)C)C
• Canonical SMILES: O=C(NCc1sccc1C)CCc1scnc1C
• InChI: InChI=1S/C13H16N2OS2/c1-9-5-6-17-12(9)7-14-13(16)4-3-11-10(2)15-8-18-11/h5-6,8H,3-4,7H2,1-2H3,(H,14,16)
• InChIKey: FROFLCGWCJGIPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.164864
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5453413
• LogD (pH = 7.4): 2.5456703
• Log P: 2.5456746
• 摩尔折射率: 74.9672 cm^3
• 极化性: 28.4691 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.9
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5