3,5-dimethyl-4-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-1,2-oxazole

• ChemBase编号: 594539
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C16H21N3O2S/c1-4-6-14-17-12(9-22-14)16(20)19-8-5-7-13(19)15-10(2)18-21-11(15)3/h9,13H,4-8H2,1-3H3
• InChIKey: LUMIWIXZTLTEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-1,2-oxazole
• 别名: 3,5-dimethyl-4-{1-[(2-propyl-1,3-thiazol-4-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): 2.4695225
• LogD (pH = 7.4): 2.4695647
• Log P: 2.4695652
• 摩尔折射率: 86.4418 cm^3
• 极化性: 32.18941 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: 1.17
• LOG S: -2.53
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4