N-[2-(2-methoxyethoxy)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase编号: 631040
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(OCCOC)cccc1
• Canonical SMILES: COCCOc1ccccc1NC(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C16H23N3O4/c1-12-11-17-15(20)7-8-19(12)16(21)18-13-5-3-4-6-14(13)23-10-9-22-2/h3-6,12H,7-11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: NLAMXTRNPDANAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyethoxy)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[2-(2-methoxyethoxy)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• 别名: N-[2-(2-methoxyethoxy)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.849732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49689537
• LogD (pH = 7.4): 0.49688095
• Log P: 0.49689558
• 摩尔折射率: 86.8505 cm^3
• 极化性: 32.97163 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.17
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5