3-(4-methyl-1,3-thiazol-5-yl)-1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 588359
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(noc(c1)C(C)C)C1N(C(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)CCc1scnc1C
• InChI: InChI=1S/C17H23N3O2S/c1-11(2)15-9-13(19-22-15)14-5-4-8-20(14)17(21)7-6-16-12(3)18-10-23-16/h9-11,14H,4-8H2,1-3H3
• InChIKey: MYULMAWNJKCLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 1-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 5-isopropyl-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyrrolidinyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4935412
• LogD (pH = 7.4): 2.4938712
• Log P: 2.4938753
• 摩尔折射率: 90.2842 cm^3
• 极化性: 34.290447 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.2
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5