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

• ChemBase编号: 562149
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(C(=O)C1OCCCC1)(Cc1ncccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C1CCCCO1)Cc1ccccn1
• InChI: InChI=1S/C20H24N2O3/c1-24-18-10-8-16(9-11-18)14-22(15-17-6-2-4-12-21-17)20(23)19-7-3-5-13-25-19/h2,4,6,8-12,19H,3,5,7,13-15H2,1H3
• InChIKey: VRRMZWPKJIPDCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.92527
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4426684
• LogD (pH = 7.4): 2.4601119
• Log P: 2.460339
• 摩尔折射率: 95.6093 cm^3
• 极化性: 37.438614 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