N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 674764
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(N(Cc1c(c(OC)ccc1)OCC)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CCOc1c(cccc1OC)CN(C(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C21H23N3O3/c1-4-27-20-17(6-5-7-19(20)26-3)14-24(2)21(25)16-10-8-15(9-11-16)18-12-13-22-23-18/h5-13H,4,14H2,1-3H3,(H,22,23)
• InChIKey: BLHSOCSBWFFGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-(2-ethoxy-3-methoxybenzyl)-N-methyl-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.759241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3742878
• LogD (pH = 7.4): 3.3744345
• Log P: 3.3744364
• 摩尔折射率: 105.669 cm^3
• 极化性: 41.07114 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.38
• LOG S: -3.9
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7