3-(carbamoylmethoxy)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylbenzamide

• ChemBase编号: 538755
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(c1cc(OCC(=O)N)ccc1)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N(CCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C20H24N2O4/c1-14-9-15(2)11-18(10-14)25-8-7-22(3)20(24)16-5-4-6-17(12-16)26-13-19(21)23/h4-6,9-12H,7-8,13H2,1-3H3,(H2,21,23)
• InChIKey: YCJSMLFHTXIPOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylmethoxy)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-(carbamoylmethoxy)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylbenzamide
• 别名: 3-(2-amino-2-oxoethoxy)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.205375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4555
• LogD (pH = 7.4): 2.4555001
• Log P: 2.4555001
• 摩尔折射率: 99.9344 cm^3
• 极化性: 38.059875 Å^3
• 极化表面积: 81.86 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 8