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

• ChemBase编号: 769478
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCc1scnc1C
• InChI: InChI=1S/C16H22N4O2S/c1-10(2)15-18-16(22-19-15)12-5-4-8-20(12)14(21)7-6-13-11(3)17-9-23-13/h9-10,12H,4-8H2,1-3H3
• InChIKey: RTFJFUZABNKYGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6071105
• LogD (pH = 7.4): 2.6074855
• Log P: 2.6074903
• 摩尔折射率: 88.988 cm^3
• 极化性: 33.451717 Å^3
• 极化表面积: 72.12 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: 1.07
• LOG S: -2.55
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5