N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]oxane-4-carboxamide

• ChemBase编号: 788017
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: N(C(=O)C1CCOCC1)(Cc1cc(ccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C1CCOCC1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H27NO3/c1-17-4-3-5-19(14-17)16-23(22(24)20-10-12-26-13-11-20)15-18-6-8-21(25-2)9-7-18/h3-9,14,20H,10-13,15-16H2,1-2H3
• InChIKey: SSRLMTRULOWHAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]oxane-4-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]oxane-4-carboxamide
• 别名: N-(4-methoxybenzyl)-N-(3-methylbenzyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6427658
• LogD (pH = 7.4): 3.642766
• Log P: 3.642766
• 摩尔折射率: 103.7396 cm^3
• 极化性: 40.10575 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: 2.68
• LOG S: -4.07
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6