N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 542022
• 分子式: C20H24FNO4
• 平均质量: 361.4072632
• 单一同位素质量: 361.16893647
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C20H24FNO4/c1-20(2)11-16(23)10-18(26-20)19(24)22(13-17-4-3-9-25-17)12-14-5-7-15(21)8-6-14/h5-8,10,17H,3-4,9,11-13H2,1-2H3
• InChIKey: HVXOQKVKECGYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-6,6-dimethyl-4-oxo-N-(oxolan-2-ylmethyl)-5H-pyran-2-carboxamide
• 别名: N-(4-fluorobenzyl)-2,2-dimethyl-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.375832
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4445474
• LogD (pH = 7.4): 2.444548
• Log P: 2.444548
• 摩尔折射率: 96.7733 cm^3
• 极化性: 36.777016 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.38
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5