N-(3-chloro-2-methylphenyl)-2-{2-[(dimethylamino)methyl]-4-(pyrazin-2-yl)phenoxy}acetamide

• ChemBase编号: 365599
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)Nc1c(c(Cl)ccc1)C)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)Nc1cccc(c1C)Cl)c1cnccn1)C
• InChI: InChI=1S/C22H23ClN4O2/c1-15-18(23)5-4-6-19(15)26-22(28)14-29-21-8-7-16(11-17(21)13-27(2)3)20-12-24-9-10-25-20/h4-12H,13-14H2,1-3H3,(H,26,28)
• InChIKey: HNBOUPXQWYVQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-2-{2-[(dimethylamino)methyl]-4-(pyrazin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-2-{2-[(dimethylamino)methyl]-4-(pyrazin-2-yl)phenoxy}acetamide
• 别名: N-(3-chloro-2-methylphenyl)-2-[2-[(dimethylamino)methyl]-4-(2-pyrazinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 12.526913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84187776
• LogD (pH = 7.4): 2.61285
• Log P: 3.3844535
• 摩尔折射率: 115.7222 cm^3
• 极化性: 45.30982 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.19
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6