3-(4-methyl-1,3-thiazol-5-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide

• ChemBase编号: 583972
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: N(C(=O)CCc1c(ncs1)C)(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)CCc1scnc1C
• InChI: InChI=1S/C15H16N4O3S/c1-11-14(23-10-18-11)2-3-15(20)19(4-12-6-21-8-16-12)5-13-7-22-9-17-13/h6-10H,2-5H2,1H3
• InChIKey: FBENPGUCXSFXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11391213
• LogD (pH = 7.4): 0.11424322
• Log P: 0.11424744
• 摩尔折射率: 82.9198 cm^3
• 极化性: 31.555088 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.48
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7