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

• ChemBase编号: 638429
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(C(=O)C1OCCCC1)(Cc1c(OC)cccc1)Cc1ccncc1
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CCCCO1)Cc1ccncc1
• InChI: InChI=1S/C20H24N2O3/c1-24-18-7-3-2-6-17(18)15-22(14-16-9-11-21-12-10-16)20(23)19-8-4-5-13-25-19/h2-3,6-7,9-12,19H,4-5,8,13-15H2,1H3
• InChIKey: PUDJQUXNNNTLCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.939253
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2692673
• LogD (pH = 7.4): 2.3772476
• Log P: 2.3788671
• 摩尔折射率: 96.1315 cm^3
• 极化性: 37.437748 Å^3
• 极化表面积: 51.66 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: 1.53
• LOG S: -1.69
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6