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

• ChemBase编号: 326117
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1C(C(=O)NCC1)CC(=O)OC)C
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C17H21N3O4S/c1-10-4-5-14(25-10)17-19-12(11(2)24-17)9-20-7-6-18-16(22)13(20)8-15(21)23-3/h4-5,13H,6-9H2,1-3H3,(H,18,22)
• InChIKey: CBQVLLYJTNJILO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.553149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3144375
• LogD (pH = 7.4): 1.3804733
• Log P: 1.3813845
• 摩尔折射率: 103.1183 cm^3
• 极化性: 36.354435 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: 2.49
• LOG S: -1.8
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5