N'-(3-chloro-4-fluorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanediamide

• ChemBase编号: 731027
• 分子式: C16H21ClFN3O2
• 平均质量: 341.8082432
• 单一同位素质量: 341.13063283
• SMILES: C(=O)(CC(=O)NCCC1N(CCC1)C)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)F)NCCC1CCCN1C
• InChI: InChI=1S/C16H21ClFN3O2/c1-21-8-2-3-12(21)6-7-19-15(22)10-16(23)20-11-4-5-14(18)13(17)9-11/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,19,22)(H,20,23)
• InChIKey: BSLNPNNZKUGWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-fluorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanediamide
• IUPAC传统名: N'-(3-chloro-4-fluorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanediamide
• 别名: N-(3-chloro-4-fluorophenyl)-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.10445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5295553
• LogD (pH = 7.4): -0.13116747
• Log P: 1.8108335
• 摩尔折射率: 89.1009 cm^3
• 极化性: 33.579353 Å^3
• 极化表面积: 61.44 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: 2.8
• LOG S: -4.08
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6