1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 857703
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C19H23N5O2S/c1-3-16-17(13(2)26-22-16)19(25)24-7-4-5-14(9-24)18-20-6-8-23(18)10-15-11-27-12-21-15/h6,8,11-12,14H,3-5,7,9-10H2,1-2H3
• InChIKey: KEOCMAXCGFFBRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1448072
• LogD (pH = 7.4): 1.7600392
• Log P: 1.7858691
• 摩尔折射率: 103.9731 cm^3
• 极化性: 38.602238 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.27
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5