N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(2-oxoazonan-1-yl)acetamide

• ChemBase编号: 378873
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N1(C(=O)CCCCCCC1)CC(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)CN1CCCCCCCC1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O3/c1-27-15-7-14-23(16-18-9-11-19(22)12-10-18)21(26)17-24-13-6-4-2-3-5-8-20(24)25/h9-12H,2-8,13-17H2,1H3
• InChIKey: ZWUMAPRPFCLLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(2-oxoazonan-1-yl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(2-oxoazonan-1-yl)acetamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-2-(2-oxoazonan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.431181
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4208934
• LogD (pH = 7.4): 2.4208934
• Log P: 2.4208934
• 摩尔折射率: 103.9967 cm^3
• 极化性: 40.00545 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.68
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8