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

• ChemBase编号: 465165
• 分子式: C17H17N3OS2
• 平均质量: 343.46638
• 单一同位素质量: 343.08130418
• SMILES: c1(c(scn1)CNC(=O)CCc1c(ncs1)C)c1ccccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C17H17N3OS2/c1-12-14(22-10-19-12)7-8-16(21)18-9-15-17(20-11-23-15)13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3,(H,18,21)
• InChIKey: MRNROBFEMBGHRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.018033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.943316
• LogD (pH = 7.4): 2.943675
• Log P: 2.9436796
• 摩尔折射率: 92.7928 cm^3
• 极化性: 36.746513 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.81
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6