N-(3-chloro-4-fluorophenyl)-N'-[2-(pyridin-4-yl)ethyl]propanediamide

• ChemBase编号: 664457
• 分子式: C16H15ClFN3O2
• 平均质量: 335.7606032
• 单一同位素质量: 335.08368264
• SMILES: C(=O)(CC(=O)NCCc1ccncc1)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)F)NCCc1ccncc1
• InChI: InChI=1S/C16H15ClFN3O2/c17-13-9-12(1-2-14(13)18)21-16(23)10-15(22)20-8-5-11-3-6-19-7-4-11/h1-4,6-7,9H,5,8,10H2,(H,20,22)(H,21,23)
• InChIKey: VNEUEDVYWIIQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-N'-[2-(pyridin-4-yl)ethyl]propanediamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-N'-[2-(pyridin-4-yl)ethyl]propanediamide
• 别名: N-(3-chloro-4-fluorophenyl)-N'-(2-pyridin-4-ylethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.050983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9458315
• LogD (pH = 7.4): 2.0603895
• Log P: 2.0621266
• 摩尔折射率: 86.2159 cm^3
• 极化性: 32.274292 Å^3
• 极化表面积: 71.09 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: 2.01
• LOG S: -2.07
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6