N-{1-[(benzylcarbamoyl)amino]-3-methyl-1-oxopentan-2-yl}acetamide

• ChemBase编号: 191345
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N(C(=O)C(NC(=O)C)C(CC)C)C(=O)NCc1ccccc1
• Canonical SMILES: CCC(C(C(=O)NC(=O)NCc1ccccc1)NC(=O)C)C
• InChI: InChI=1S/C16H23N3O3/c1-4-11(2)14(18-12(3)20)15(21)19-16(22)17-10-13-8-6-5-7-9-13/h5-9,11,14H,4,10H2,1-3H3,(H,18,20)(H2,17,19,21,22)
• InChIKey: LYTIXGUTYOIHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(benzylcarbamoyl)amino]-3-methyl-1-oxopentan-2-yl}acetamide
• IUPAC传统名: N-{1-[(benzylcarbamoyl)amino]-3-methyl-1-oxopentan-2-yl}acetamide

登记号

• PubChem SID: 164247255
• PubChem CID: 3733699

理论计算性质

• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.52852
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3684679
• LogD (pH = 7.4): 1.3684367
• Log P: 1.3684685
• 摩尔折射率: 83.1118 cm^3
• 极化性: 32.382305 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds