methyl 2-[4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate

• ChemBase编号: 841451
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: c1(C(=O)N2C(C(=O)N(CC(=O)OC)CC2)C)c(nc(s1)C)CC
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)C(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C15H21N3O4S/c1-5-11-13(23-10(3)16-11)15(21)18-7-6-17(8-12(19)22-4)14(20)9(18)2/h9H,5-8H2,1-4H3
• InChIKey: WUWRRDRVMASUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate
• 别名: methyl {4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-3-methyl-2-oxopiperazin-1-yl}acetate

理论计算性质

JChem

• Acid pKa: 19.519003
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15687574
• LogD (pH = 7.4): 0.15694973
• Log P: 0.15695068
• 摩尔折射率: 84.6602 cm^3
• 极化性: 32.44953 Å^3
• 极化表面积: 79.81 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: 0.18
• LOG S: -3.14
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5