3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methylbenzamide

• ChemBase编号: 477117
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(CCOc2cc(OC)ccc2)C)ccc1
• Canonical SMILES: COc1cccc(c1)OCCN(C(=O)c1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C22H25N3O3/c1-16-13-17(2)25(23-16)19-8-5-7-18(14-19)22(26)24(3)11-12-28-21-10-6-9-20(15-21)27-4/h5-10,13-15H,11-12H2,1-4H3
• InChIKey: AYZDDLRUWLKSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methylbenzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1730525
• LogD (pH = 7.4): 3.17435
• Log P: 3.1743665
• 摩尔折射率: 110.0481 cm^3
• 极化性: 42.074448 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.5
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7