3-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-2-yl}-5-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 339865
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)sc(nc1C)C(C)C
• Canonical SMILES: Cc1nc(sc1C(=O)N1CCCC1c1noc(c1)C(C)C)C(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-10(2)15-9-13(20-23-15)14-7-6-8-21(14)18(22)16-12(5)19-17(24-16)11(3)4/h9-11,14H,6-8H2,1-5H3
• InChIKey: KHNTWFIMTYPPAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4356732
• LogD (pH = 7.4): 3.4357276
• Log P: 3.435728
• 摩尔折射率: 95.1199 cm^3
• 极化性: 35.853718 Å^3
• 极化表面积: 59.23 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: 1.86
• LOG S: -3.32
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4