N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-fluorophenyl)methyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 846784
• 分子式: C21H16FNO6
• 平均质量: 397.3532432
• 单一同位素质量: 397.09616546
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)Cc2cc3c(OCO3)cc2)cc(=O)c(co1)O
• Canonical SMILES: O=C(c1occ(c(=O)c1)O)N(Cc1ccccc1F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H16FNO6/c22-15-4-2-1-3-14(15)10-23(21(26)20-8-16(24)17(25)11-27-20)9-13-5-6-18-19(7-13)29-12-28-18/h1-8,11,25H,9-10,12H2
• InChIKey: CTUYTZKOMDIBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-fluorophenyl)methyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-fluorophenyl)methyl]-5-hydroxy-4-oxopyran-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzyl)-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.6849165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8269892
• LogD (pH = 7.4): 2.8053093
• Log P: 2.827273
• 摩尔折射率: 102.0323 cm^3
• 极化性: 38.25676 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.41
• 极化表面积: 89.21 Å^2
• 可自由旋转的化学键: 5