N-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)oxane-2-carboxamide

• ChemBase编号: 576099
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N(C(=O)C1OCCCC1)(Cc1cnccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)C1CCCCO1)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c22-17-8-6-15(7-9-17)13-21(14-16-4-3-10-20-12-16)19(23)18-5-1-2-11-24-18/h3-4,6-10,12,18,22H,1-2,5,11,13-14H2
• InChIKey: KFSNQJGRYPTUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)oxane-2-carboxamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)oxane-2-carboxamide
• 别名: N-(4-hydroxybenzyl)-N-(pyridin-3-ylmethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.488856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1606681
• LogD (pH = 7.4): 2.2284591
• Log P: 2.232973
• 摩尔折射率: 91.6492 cm^3
• 极化性: 35.525337 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.45
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5