N-(4-chloro-3-methylphenyl)-2-{[2-methyl-1-(pyridin-2-yl)propyl]amino}acetamide

• ChemBase编号: 356197
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: N(C(c1ncccc1)C(C)C)CC(=O)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNC(c1ccccn1)C(C)C
• InChI: InChI=1S/C18H22ClN3O/c1-12(2)18(16-6-4-5-9-20-16)21-11-17(23)22-14-7-8-15(19)13(3)10-14/h4-10,12,18,21H,11H2,1-3H3,(H,22,23)
• InChIKey: QOKMHTGAGGPPCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-{[2-methyl-1-(pyridin-2-yl)propyl]amino}acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-{[2-methyl-1-(pyridin-2-yl)propyl]amino}acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-[(2-methyl-1-pyridin-2-ylpropyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.474741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9605625
• LogD (pH = 7.4): 3.5616536
• Log P: 3.8814049
• 摩尔折射率: 94.3243 cm^3
• 极化性: 36.415234 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.68
• LOG S: -3.46
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6