3-[(2-fluorophenyl)formamido]-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 543289
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: c1(C(=O)NCCC(=O)NCC2CN(CC2)CCCOC)c(F)cccc1
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H28FN3O3/c1-26-12-4-10-23-11-8-15(14-23)13-22-18(24)7-9-21-19(25)16-5-2-3-6-17(16)20/h2-3,5-6,15H,4,7-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: KOURZPSGKWCDSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}propanamide
• 别名: 2-fluoro-N-[3-({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}amino)-3-oxopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.253212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9588735
• LogD (pH = 7.4): -1.6533659
• Log P: 0.41937277
• 摩尔折射率: 99.2306 cm^3
• 极化性: 37.659126 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.35
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10