N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(1-methyl-1H-imidazol-2-yl)benzamide

• ChemBase编号: 584548
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c2c(C(=O)N(CCOc3c(CC)cccc3)C)cccc2)n(ccn1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1ccccc1c1nccn1C)C
• InChI: InChI=1S/C22H25N3O2/c1-4-17-9-5-8-12-20(17)27-16-15-25(3)22(26)19-11-7-6-10-18(19)21-23-13-14-24(21)2/h5-14H,4,15-16H2,1-3H3
• InChIKey: CYYGENWRFMETLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(1-methyl-1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(1-methylimidazol-2-yl)benzamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(1-methyl-1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5110273
• LogD (pH = 7.4): 3.9892406
• Log P: 4.0032544
• 摩尔折射率: 118.0773 cm^3
• 极化性: 41.415947 Å^3
• 极化表面积: 47.36 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: 3.9
• LOG S: -5.18
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7