4-chloro-3-fluoro-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 408482
• 分子式: C15H20ClFN2O2
• 平均质量: 314.7829032
• 单一同位素质量: 314.11973379
• SMILES: C(=O)(c1cc(c(cc1)Cl)F)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C15H20ClFN2O2/c1-21-7-6-19-5-4-11(10-19)9-18-15(20)12-2-3-13(16)14(17)8-12/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,20)
• InChIKey: PTZLIPHJOAEPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-fluoro-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-chloro-3-fluoro-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 4-chloro-3-fluoro-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.183459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3204731
• LogD (pH = 7.4): 0.31332606
• Log P: 1.8317282
• 摩尔折射率: 81.6671 cm^3
• 极化性: 31.007557 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.15
• LOG S: -3.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5