methyl 3-(cyclobutylmethoxy)-5-{[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)carbamoyl}benzoate

• ChemBase编号: 838951
• 分子式: C19H25NO6
• 平均质量: 363.4049
• 单一同位素质量: 363.16818753
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)C)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N([C@H]1COC[C@@H]1O)C
• InChI: InChI=1S/C19H25NO6/c1-20(16-10-25-11-17(16)21)18(22)13-6-14(19(23)24-2)8-15(7-13)26-9-12-4-3-5-12/h6-8,12,16-17,21H,3-5,9-11H2,1-2H3/t16-,17-/m0/s1
• InChIKey: UKXBQTXKTVCLIT-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl](methyl)amino]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.726402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5531214
• LogD (pH = 7.4): 1.5531213
• Log P: 1.5531216
• 摩尔折射率: 94.6685 cm^3
• 极化性: 36.602047 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.37
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 7