6-methyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 743190
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H21N3O3/c1-13-9-14(10-17(22)20-13)18(23)21(12-16-6-4-8-24-16)11-15-5-2-3-7-19-15/h2-3,5,7,9-10,16H,4,6,8,11-12H2,1H3,(H,20,22)
• InChIKey: JKAKTLRPGVDLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-6-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyridine-4-carboxamide
• 别名: 6-methyl-2-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2835852
• LogD (pH = 7.4): 0.30092797
• Log P: 0.3012596
• 摩尔折射率: 91.6674 cm^3
• 极化性: 34.549107 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: 0.31
• LOG S: -1.86
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5