methyl 3-(cyclobutylmethoxy)-5-(5-oxo-1,4-diazepane-1-carbonyl)benzoate

• ChemBase编号: 592787
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N1CCC(=O)NCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C19H24N2O5/c1-25-19(24)15-9-14(10-16(11-15)26-12-13-3-2-4-13)18(23)21-7-5-17(22)20-6-8-21/h9-11,13H,2-8,12H2,1H3,(H,20,22)
• InChIKey: YMGSFSAUMMIIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-(5-oxo-1,4-diazepane-1-carbonyl)benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-(5-oxo-1,4-diazepane-1-carbonyl)benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-[(5-oxo-1,4-diazepan-1-yl)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.446253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3023944
• LogD (pH = 7.4): 1.302394
• Log P: 1.3023944
• 摩尔折射率: 95.4952 cm^3
• 极化性: 36.486446 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.62
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6