methyl 3-(cyclobutylmethoxy)-5-{[(3-methyloxetan-3-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 465843
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)NCC1(COC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C19H25NO5/c1-19(11-24-12-19)10-20-17(21)14-6-15(18(22)23-2)8-16(7-14)25-9-13-4-3-5-13/h6-8,13H,3-5,9-12H2,1-2H3,(H,20,21)
• InChIKey: UVFZZQYXRYFHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[(3-methyloxetan-3-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[(3-methyloxetan-3-yl)methyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({[(3-methyl-3-oxetanyl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.864996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3409789
• LogD (pH = 7.4): 2.3409789
• Log P: 2.340979
• 摩尔折射率: 93.2462 cm^3
• 极化性: 35.944965 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.69
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8