methyl (5Z)-5-{[(2-hydroxyethyl)amino]methylidene}-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase编号: 181636
• 分子式: C13H19NO5
• 平均质量: 269.29366
• 单一同位素质量: 269.12632271
• SMILES: C\1(=C/NCCO)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: OCCN/C=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C
• InChI: InChI=1S/C13H19NO5/c1-13(2)6-9(16)8(7-14-4-5-15)11(17)10(13)12(18)19-3/h7,10,14-15H,4-6H2,1-3H3/b8-7-
• InChIKey: XAQTWBBODTXFQF-FPLPWBNLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (5Z)-5-{[(2-hydroxyethyl)amino]methylidene}-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC传统名: methyl (5Z)-5-{[(2-hydroxyethyl)amino]methylidene}-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

登记号

• PubChem SID: 164237546
• PubChem CID: 5895584

理论计算性质

• Acid pKa: 9.234095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48799312
• LogD (pH = 7.4): 0.48180938
• Log P: 0.2547427
• 摩尔折射率: 68.1051 cm^3
• 极化性: 26.464165 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds