3-[(2-fluorophenyl)formamido]-N-(naphthalen-1-ylmethyl)propanamide

• ChemBase编号: 455862
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: c1(C(=O)NCCC(=O)NCc2c3c(ccc2)cccc3)c(F)cccc1
• Canonical SMILES: O=C(NCc1cccc2c1cccc2)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C21H19FN2O2/c22-19-11-4-3-10-18(19)21(26)23-13-12-20(25)24-14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14H2,(H,23,26)(H,24,25)
• InChIKey: JTBWVXWJSFLOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-(naphthalen-1-ylmethyl)propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-(naphthalen-1-ylmethyl)propanamide
• 别名: 2-fluoro-N-{3-[(1-naphthylmethyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.249902
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0359435
• LogD (pH = 7.4): 3.035943
• Log P: 3.0359435
• 摩尔折射率: 98.8152 cm^3
• 极化性: 38.476093 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.56
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6