2-(carbamoylamino)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide

• ChemBase编号: 786685
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C(=O)(NCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C)N
• Canonical SMILES: CN(C(=O)CNC(=O)N)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-20(16(21)11-19-17(18)22)12-13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H3,18,19,22)
• InChIKey: GSQBDUGTFQVPCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-methyl-N~1~-(4-phenoxybenzyl)glycinamide

理论计算性质

Provided by Chembridge

• LOG S: -3.03
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.81

JChem

• 摩尔折射率: 86.5929 cm^3
• 极化性: 33.416534 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.564445
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2029953
• LogD (pH = 7.4): 1.2029953
• Log P: 1.2029953