2-[(dimethylcarbamoyl)amino]-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide

• ChemBase编号: 345964
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(NCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C)N(C)C
• Canonical SMILES: CN(C(=O)CNC(=O)N(C)C)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-21(2)19(24)20-13-18(23)22(3)14-15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,20,24)
• InChIKey: FEVONTGFQVIQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-methyl-N~1~-(4-phenoxybenzyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.644611
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6503475
• LogD (pH = 7.4): 1.6503475
• Log P: 1.6503475
• 摩尔折射率: 96.3863 cm^3
• 极化性: 37.095833 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.11
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6