methyl 3-[(cyclohexylformamido)methyl]-5-(2-methoxyacetamido)benzoate

• ChemBase编号: 592512
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(C(=O)OC)cc(NC(=O)COC)cc(c1)CNC(=O)C1CCCCC1
• Canonical SMILES: COCC(=O)Nc1cc(CNC(=O)C2CCCCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C19H26N2O5/c1-25-12-17(22)21-16-9-13(8-15(10-16)19(24)26-2)11-20-18(23)14-6-4-3-5-7-14/h8-10,14H,3-7,11-12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: PCUXCSPDTUAZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(cyclohexylformamido)methyl]-5-(2-methoxyacetamido)benzoate
• IUPAC传统名: methyl 3-[(cyclohexylformamido)methyl]-5-(2-methoxyacetamido)benzoate
• 别名: methyl 3-{[(cyclohexylcarbonyl)amino]methyl}-5-[(methoxyacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.591697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0984287
• LogD (pH = 7.4): 2.098426
• Log P: 2.098429
• 摩尔折射率: 98.5191 cm^3
• 极化性: 37.412575 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: 2.09
• LOG S: -4.2
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6