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

• ChemBase编号: 357935
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(c(sc1C)CNC(=O)c1cc(NC(=O)CC)ccc1)CC
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCc1sc(nc1CC)C
• InChI: InChI=1S/C17H21N3O2S/c1-4-14-15(23-11(3)19-14)10-18-17(22)12-7-6-8-13(9-12)20-16(21)5-2/h6-9H,4-5,10H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: JBONMPHCBJDKNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4551182
• LogD (pH = 7.4): 2.4564672
• Log P: 2.4564846
• 摩尔折射率: 92.7872 cm^3
• 极化性: 34.470898 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.49
• LOG S: -3.75
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6