3-[(4-fluorophenyl)formamido]-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide

• ChemBase编号: 786538
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C1(CC1)(CNC(=O)CCNC(=O)c1ccc(cc1)F)COc1ccccc1
• Canonical SMILES: O=C(NCC1(CC1)COc1ccccc1)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c22-17-8-6-16(7-9-17)20(26)23-13-10-19(25)24-14-21(11-12-21)15-27-18-4-2-1-3-5-18/h1-9H,10-15H2,(H,23,26)(H,24,25)
• InChIKey: PBQIZRSEVCWSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide
• 别名: 4-fluoro-N-[3-oxo-3-({[1-(phenoxymethyl)cyclopropyl]methyl}amino)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.495432
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.533952
• LogD (pH = 7.4): 2.5339522
• Log P: 2.5339522
• 摩尔折射率: 100.1271 cm^3
• 极化性: 38.32181 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.98
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9