N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 615446
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H18N4OS2/c1-11-20-14(12-6-3-2-4-7-12)15(24-11)16(22)19-9-5-8-13-10-23-17(18)21-13/h2-4,6-7,10H,5,8-9H2,1H3,(H2,18,21)(H,19,22)
• InChIKey: CVSKVMMONUHXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• 别名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.261546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7783778
• LogD (pH = 7.4): 2.8398242
• Log P: 2.8406706
• 摩尔折射率: 97.1574 cm^3
• 极化性: 37.690784 Å^3
• 极化表面积: 80.9 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: 2.67
• LOG S: -4.09
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6