4-[2-(carbamoylmethoxy)-5-methylphenyl]-N,N-dimethylbenzamide

• ChemBase编号: 646175
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(c1ccc(c2c(OCC(=O)N)ccc(c2)C)cc1)N(C)C
• Canonical SMILES: NC(=O)COc1ccc(cc1c1ccc(cc1)C(=O)N(C)C)C
• InChI: InChI=1S/C18H20N2O3/c1-12-4-9-16(23-11-17(19)21)15(10-12)13-5-7-14(8-6-13)18(22)20(2)3/h4-10H,11H2,1-3H3,(H2,19,21)
• InChIKey: PVOJYBPECWZBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(carbamoylmethoxy)-5-methylphenyl]-N,N-dimethylbenzamide
• IUPAC传统名: 4-[2-(carbamoylmethoxy)-5-methylphenyl]-N,N-dimethylbenzamide
• 别名: 2'-(2-amino-2-oxoethoxy)-N,N,5'-trimethylbiphenyl-4-carboxamide

理论计算性质

JChem

• 极化性: 35.121616 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.707273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9452543
• LogD (pH = 7.4): 1.9452544
• Log P: 1.9452544
• 摩尔折射率: 89.4772 cm^3

Provided by Chembridge

• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.19