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

• ChemBase编号: 390920
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC(=O)OC)CC1)c1c(ccs1)C
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C17H21N3O4S/c1-11-4-7-25-16(11)17-18-13(12(2)24-17)8-19-5-6-20(14(21)9-19)10-15(22)23-3/h4,7H,5-6,8-10H2,1-3H3
• InChIKey: ANOWGEFDCSJHPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94453
• LogD (pH = 7.4): 1.0225608
• Log P: 1.0236521
• 摩尔折射率: 103.5552 cm^3
• 极化性: 36.350567 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 1.94
• LOG S: -3.51
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6