1,4,6-trimethyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 703915
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N(Cc1ccccn1)CC1CCCO1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-11-15(2)22(3)19(24)18(14)20(25)23(13-17-8-6-10-26-17)12-16-7-4-5-9-21-16/h4-5,7,9,11,17H,6,8,10,12-13H2,1-3H3
• InChIKey: YLMYNNLJBPHKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90281355
• LogD (pH = 7.4): 0.9202588
• Log P: 0.92048615
• 摩尔折射率: 100.9212 cm^3
• 极化性: 38.22534 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.14
• LOG S: -1.46
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5