N-[2-(3-ethylphenoxy)ethyl]-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 432403
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(c1cc(Cn2nccc2)ccc1)N(CCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCN(C(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C22H25N3O2/c1-3-18-7-5-10-21(16-18)27-14-13-24(2)22(26)20-9-4-8-19(15-20)17-25-12-6-11-23-25/h4-12,15-16H,3,13-14,17H2,1-2H3
• InChIKey: AOUOXYZJGUMDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethylphenoxy)ethyl]-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(3-ethylphenoxy)ethyl]-N-methyl-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[2-(3-ethylphenoxy)ethyl]-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.025488
• LogD (pH = 7.4): 4.0256095
• Log P: 4.025611
• 摩尔折射率: 118.6402 cm^3
• 极化性: 40.722992 Å^3
• 极化表面积: 47.36 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: 2.91
• LOG S: -4.33
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8