methyl 3-(cyclobutylmethoxy)-5-{[1-methyl-1-(methylcarbamoyl)ethyl]carbamoyl}benzoate

• ChemBase编号: 319214
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C(=O)(NC(C(=O)NC)(C)C)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NC(C(=O)NC)(C)C
• InChI: InChI=1S/C19H26N2O5/c1-19(2,18(24)20-3)21-16(22)13-8-14(17(23)25-4)10-15(9-13)26-11-12-6-5-7-12/h8-10,12H,5-7,11H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: DMYUHGCKKSPBFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[1-methyl-1-(methylcarbamoyl)ethyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[1-methyl-1-(methylcarbamoyl)ethyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({[1,1-dimethyl-2-(methylamino)-2-oxoethyl]amino}carbonyl)benzoate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.923071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0147607
• LogD (pH = 7.4): 2.0147605
• Log P: 2.0147607
• 摩尔折射率: 97.0753 cm^3
• 极化性: 37.202305 Å^3
• 极化表面积: 93.73 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: 2
• Log P: 2.07
• LOG S: -3.61
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 8