N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]oxane-2-carboxamide

• ChemBase编号: 495928
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: N(C(=O)C1OCCCC1)(Cc1c(OC)cccc1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CCCCO1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO3/c1-25-19-7-3-2-6-17(19)15-23(14-16-9-11-18(22)12-10-16)21(24)20-8-4-5-13-26-20/h2-3,6-7,9-12,20H,4-5,8,13-15H2,1H3
• InChIKey: HZIWBFWSHNFITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]oxane-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]oxane-2-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(2-methoxybenzyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.93927
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7392416
• LogD (pH = 7.4): 3.7392416
• Log P: 3.7392416
• 摩尔折射率: 98.5048 cm^3
• 极化性: 37.996708 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.44
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6