N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,4-dioxane-2-carboxamide

• ChemBase编号: 588398
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: N(C(=O)C1OCCOC1)(Cc1cc(F)ccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C1COCCO1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H22FNO4/c1-24-18-7-5-15(6-8-18)12-22(13-16-3-2-4-17(21)11-16)20(23)19-14-25-9-10-26-19/h2-8,11,19H,9-10,12-14H2,1H3
• InChIKey: SPHLWFWNWFCJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,4-dioxane-2-carboxamide
• 别名: N-(3-fluorobenzyl)-N-(4-methoxybenzyl)-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.031378
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.670375
• LogD (pH = 7.4): 2.670375
• Log P: 2.670375
• 摩尔折射率: 95.4373 cm^3
• 极化性: 36.874355 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.16
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6