3-[(4-fluorophenyl)formamido]-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 673401
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: N(C(=O)CCNC(=O)c1ccc(cc1)F)(Cc1occc1)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C21H20FN3O3/c22-17-8-6-16(7-9-17)21(27)24-12-10-20(26)25(15-19-5-3-13-28-19)14-18-4-1-2-11-23-18/h1-9,11,13H,10,12,14-15H2,(H,24,27)
• InChIKey: ONQLPCUEZJRZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 4-fluoro-N-{3-[(2-furylmethyl)(pyridin-2-ylmethyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.900991
• LogD (pH = 7.4): 1.9184346
• Log P: 1.9186621
• 摩尔折射率: 101.5861 cm^3
• 极化性: 38.42552 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.43
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8