N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropanamide

• ChemBase编号: 583798
• 分子式: C15H19ClFN3O2
• 平均质量: 327.7816632
• 单一同位素质量: 327.11498276
• SMILES: N1(C(=O)CC(=O)Nc2cc(c(cc2)F)Cl)CC(CC1)N(C)C
• Canonical SMILES: O=C(CC(=O)N1CCC(C1)N(C)C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H19ClFN3O2/c1-19(2)11-5-6-20(9-11)15(22)8-14(21)18-10-3-4-13(17)12(16)7-10/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,18,21)
• InChIKey: BGAWBYXAIXPMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.095036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6393133
• LogD (pH = 7.4): 0.030843582
• Log P: 1.4571872
• 摩尔折射率: 84.4876 cm^3
• 极化性: 31.752071 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4