3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 743779
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nc(cs1)CNC(=O)CCc1c(onc1C)C)N1CCCC1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H22N4O2S/c1-11-14(12(2)22-19-11)5-6-15(21)17-9-13-10-23-16(18-13)20-7-3-4-8-20/h10H,3-9H2,1-2H3,(H,17,21)
• InChIKey: RQHUWNLYBVZGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.747254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8301698
• LogD (pH = 7.4): 1.8305968
• Log P: 1.8306023
• 摩尔折射率: 90.6104 cm^3
• 极化性: 33.613205 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.09
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6