N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(2-oxoazonan-1-yl)acetamide

• ChemBase编号: 621445
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)CCCCCCC1)CC(=O)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CN1CCCCCCCC1=O)C)Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-21(13-15-12-16(20)9-10-17(15)25-2)19(24)14-22-11-7-5-3-4-6-8-18(22)23/h9-10,12H,3-8,11,13-14H2,1-2H3
• InChIKey: QHVXIHFTOMIXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(2-oxoazonan-1-yl)acetamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(2-oxoazonan-1-yl)acetamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-methyl-2-(2-oxoazonan-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): 2.7115808
• LogD (pH = 7.4): 2.7115808
• Log P: 2.7115808
• 摩尔折射率: 99.1394 cm^3
• 极化性: 38.50937 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.87
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5