3-[(2-fluorophenyl)formamido]-N,N-bis(furan-2-ylmethyl)propanamide

• ChemBase编号: 726095
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: c1(C(=O)NCCC(=O)N(Cc2occc2)Cc2occc2)c(F)cccc1
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccco1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C20H19FN2O4/c21-18-8-2-1-7-17(18)20(25)22-10-9-19(24)23(13-15-5-3-11-26-15)14-16-6-4-12-27-16/h1-8,11-12H,9-10,13-14H2,(H,22,25)
• InChIKey: VGJMMCUOWFHMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N,N-bis(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N,N-bis(furan-2-ylmethyl)propanamide
• 别名: N-{3-[bis(2-furylmethyl)amino]-3-oxopropyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1151092
• LogD (pH = 7.4): 2.1151087
• Log P: 2.1151092
• 摩尔折射率: 96.6561 cm^3
• 极化性: 36.234577 Å^3
• 极化表面积: 75.69 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: 2.31
• LOG S: -3.87
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 8