N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide

• ChemBase编号: 554697
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)CCCCC1)CC(=O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)CN1CCCCCC1=O)C)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-3-24-16-9-8-15(19)11-14(16)12-20(2)18(23)13-21-10-6-4-5-7-17(21)22/h8-9,11H,3-7,10,12-13H2,1-2H3
• InChIKey: WOELLQLIVUNIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-2-(2-oxoazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.464993
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1792514
• LogD (pH = 7.4): 2.1792514
• Log P: 2.1792514
• 摩尔折射率: 94.686 cm^3
• 极化性: 36.6738 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.91
• LOG S: -4.26
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6