methyl 2-hydroxy-5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzoate

• ChemBase编号: 439298
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(C(=O)OC)c(ccc(c1)CN1CCC(=O)NCC1C)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C15H20N2O4/c1-10-8-16-14(19)5-6-17(10)9-11-3-4-13(18)12(7-11)15(20)21-2/h3-4,7,10,18H,5-6,8-9H2,1-2H3,(H,16,19)
• InChIKey: BESIYLVCEOJNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzoate
• IUPAC传统名: methyl 2-hydroxy-5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzoate
• 别名: methyl 2-hydroxy-5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 9.686544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38511813
• LogD (pH = 7.4): 1.2617732
• Log P: 1.6413338
• 摩尔折射率: 78.5596 cm^3
• 极化性: 30.275671 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.27
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4