N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 317763
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: N1(C(C(=O)NCCOCc2ccc(Cl)cc2)CCCCC1)C
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C17H25ClN2O2/c1-20-11-4-2-3-5-16(20)17(21)19-10-12-22-13-14-6-8-15(18)9-7-14/h6-9,16H,2-5,10-13H2,1H3,(H,19,21)
• InChIKey: FYSHNYYQGRRMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-methylazepane-2-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-1-methyl-2-azepanecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.82
• LOG S: -3.98
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.27551377
• LogD (pH = 7.4): 2.0490794
• Log P: 2.8733196
• 摩尔折射率: 89.7408 cm^3
• 极化性: 35.143036 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.82551
• 质子受体: 3
• 质子供体: 1