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

• ChemBase编号: 390774
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(NCc1oc2c(c1C)cccc2)CCc1scnc1C
• InChI: InChI=1S/C17H18N2O2S/c1-11-13-5-3-4-6-14(13)21-15(11)9-18-17(20)8-7-16-12(2)19-10-22-16/h3-6,10H,7-9H2,1-2H3,(H,18,20)
• InChIKey: WADLPZICZKQGHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7115843
• LogD (pH = 7.4): 2.7119133
• Log P: 2.7119176
• 摩尔折射率: 86.7959 cm^3
• 极化性: 34.1616 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.59
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5