6-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 433335
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)[nH]c(=O)ccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C17H19N3O3/c21-16-8-3-7-15(19-16)17(22)20(12-14-6-4-10-23-14)11-13-5-1-2-9-18-13/h1-3,5,7-9,14H,4,6,10-12H2,(H,19,21)
• InChIKey: RMHNSHPLOZQZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: 6-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyridine-2-carboxamide
• 别名: 6-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.566706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27405456
• LogD (pH = 7.4): 0.28892076
• Log P: 0.29175952
• 摩尔折射率: 87.1544 cm^3
• 极化性: 32.712276 Å^3
• 极化表面积: 71.53 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: -0.19
• LOG S: -1.33
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5