methyl 2-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 768337
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: n1c(c(oc1c1sccc1)C)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C16H19N3O4S/c1-10-11(18-16(23-10)13-4-3-7-24-13)9-19-6-5-17-15(21)12(19)8-14(20)22-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,17,21)
• InChIKey: MXEJYKHIAIBAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.502887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67445433
• LogD (pH = 7.4): 0.73469806
• Log P: 0.7355237
• 摩尔折射率: 98.062 cm^3
• 极化性: 34.60293 Å^3
• 极化表面积: 84.67 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: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.23
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5