N-(4-chloro-3-methylphenyl)-2-{[1-(6-methylpyridin-3-yl)ethyl]amino}acetamide

• ChemBase编号: 411884
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: n1cc(C(NCC(=O)Nc2cc(c(cc2)Cl)C)C)ccc1C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNC(c1ccc(nc1)C)C
• InChI: InChI=1S/C17H20ClN3O/c1-11-8-15(6-7-16(11)18)21-17(22)10-20-13(3)14-5-4-12(2)19-9-14/h4-9,13,20H,10H2,1-3H3,(H,21,22)
• InChIKey: OHKPYJVWAWRPIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-{[1-(6-methylpyridin-3-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-{[1-(6-methylpyridin-3-yl)ethyl]amino}acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-{[1-(6-methylpyridin-3-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.47481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.521418
• LogD (pH = 7.4): 2.2568903
• Log P: 2.8916187
• 摩尔折射率: 90.3673 cm^3
• 极化性: 34.49651 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.0
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5