5-methyl-2-(5-methylthiophen-2-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole

• ChemBase编号: 727173
• 分子式: C17H19N3OS2
• 平均质量: 345.48226
• 单一同位素质量: 345.09695424
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1C(c2nccs2)CCC1)C
• Canonical SMILES: Cc1ccc(s1)c1oc(c(n1)CN1CCCC1c1nccs1)C
• InChI: InChI=1S/C17H19N3OS2/c1-11-5-6-15(23-11)16-19-13(12(2)21-16)10-20-8-3-4-14(20)17-18-7-9-22-17/h5-7,9,14H,3-4,8,10H2,1-2H3
• InChIKey: NSRLQNJAIVHQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(5-methylthiophen-2-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 5-methyl-2-(5-methylthiophen-2-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• 别名: 5-methyl-2-(5-methyl-2-thienyl)-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8223238
• LogD (pH = 7.4): 3.6284928
• Log P: 3.6595323
• 摩尔折射率: 103.4197 cm^3
• 极化性: 36.165062 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.88
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4