N-benzyl-3-[(4-fluorophenyl)formamido]-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 550698
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C(=O)(N(Cc1ccccc1)CCO)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: OCCN(C(=O)CCNC(=O)c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C19H21FN2O3/c20-17-8-6-16(7-9-17)19(25)21-11-10-18(24)22(12-13-23)14-15-4-2-1-3-5-15/h1-9,23H,10-14H2,(H,21,25)
• InChIKey: HTFNDGZXZLFYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(4-fluorophenyl)formamido]-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: N-benzyl-3-[(4-fluorophenyl)formamido]-N-(2-hydroxyethyl)propanamide
• 别名: N-{3-[benzyl(2-hydroxyethyl)amino]-3-oxopropyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.698482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5800406
• LogD (pH = 7.4): 1.5800408
• Log P: 1.5800408
• 摩尔折射率: 93.554 cm^3
• 极化性: 35.312614 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.82
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8