tert-butyl 5-hydroxy-8,9-dimethoxy-3-methyl-1-oxo-2,5-dihydro-1H-2-benzazepine-4-carboxylate

• ChemBase编号: 190629
• 分子式: C18H23NO6
• 平均质量: 349.37832
• 单一同位素质量: 349.15253746
• SMILES: C1(=C(NC(=O)c2c(C1O)ccc(c2OC)OC)C)C(=O)OC(C)(C)C
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)NC(=C(C2O)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C18H23NO6/c1-9-12(17(22)25-18(2,3)4)14(20)10-7-8-11(23-5)15(24-6)13(10)16(21)19-9/h7-8,14,20H,1-6H3,(H,19,21)
• InChIKey: FHDMPYQQICMIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 5-hydroxy-8,9-dimethoxy-3-methyl-1-oxo-2,5-dihydro-1H-2-benzazepine-4-carboxylate
• IUPAC传统名: tert-butyl 5-hydroxy-8,9-dimethoxy-3-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carboxylate

登记号

• PubChem SID: 164246539
• PubChem CID: 2962022

理论计算性质

• Acid pKa: 10.686664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0943301
• LogD (pH = 7.4): 1.0941337
• Log P: 1.0943326
• 摩尔折射率: 92.7177 cm^3
• 极化性: 35.247158 Å^3
• 极化表面积: 94.09 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

• 分类: Derivatives & analogs of Natural Compounds