methyl 6,6-dimethyl-4-oxo-3-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-5-carboxylate

• ChemBase编号: 181524
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: c12C(=O)C(C(Cc1onc2CCC)(C)C)C(=O)OC
• Canonical SMILES: CCCc1noc2c1C(=O)C(C(C2)(C)C)C(=O)OC
• InChI: InChI=1S/C14H19NO4/c1-5-6-8-10-9(19-15-8)7-14(2,3)11(12(10)16)13(17)18-4/h11H,5-7H2,1-4H3
• InChIKey: DNSXIHZQFHIVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6,6-dimethyl-4-oxo-3-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-5-carboxylate
• IUPAC传统名: methyl 6,6-dimethyl-4-oxo-3-propyl-5,7-dihydro-1,2-benzoxazole-5-carboxylate

登记号

• PubChem SID: 164237434
• PubChem CID: 2834774

理论计算性质

• Acid pKa: 9.045816
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1537545
• LogD (pH = 7.4): 2.1442482
• Log P: 2.1538775
• 摩尔折射率: 69.7041 cm^3
• 极化性: 26.643354 Å^3
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds