N-[3-(3-ethylphenoxy)propyl]-N,1-dimethylazepane-2-carboxamide

• ChemBase编号: 735216
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(C1N(C)CCCCC1)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C20H32N2O2/c1-4-17-10-8-11-18(16-17)24-15-9-14-22(3)20(23)19-12-6-5-7-13-21(19)2/h8,10-11,16,19H,4-7,9,12-15H2,1-3H3
• InChIKey: DJPGOKPKMPQUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N,1-dimethylazepane-2-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N,1-dimethylazepane-2-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-N,1-dimethyl-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6260914
• LogD (pH = 7.4): 2.3820143
• Log P: 3.4774528
• 摩尔折射率: 99.2364 cm^3
• 极化性: 38.722393 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.81
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7