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

• ChemBase编号: 495218
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(C(=O)C1CCOCC1)(Cc1c(OC)cccc1)Cc1ccncc1
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C20H24N2O3/c1-24-19-5-3-2-4-18(19)15-22(14-16-6-10-21-11-7-16)20(23)17-8-12-25-13-9-17/h2-7,10-11,17H,8-9,12-15H2,1H3
• InChIKey: SWRYQYAQYCNBRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8020717
• LogD (pH = 7.4): 1.9100525
• Log P: 1.9116721
• 摩尔折射率: 96.5415 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: 1.34
• LOG S: -1.53
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6