N,N-diethyl-6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 613212
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)COc1ccc(cc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)Cc1ccccn1)C)CC
• InChI: InChI=1S/C25H29N3O3/c1-5-27(6-2)25(30)24-22(17-31-21-12-10-18(3)11-13-21)28(19(4)15-23(24)29)16-20-9-7-8-14-26-20/h7-15H,5-6,16-17H2,1-4H3
• InChIKey: QAYKWHXDMSQDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N,N-diethyl-6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N,N-diethyl-6-methyl-2-[(4-methylphenoxy)methyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3737814
• LogD (pH = 7.4): 3.390926
• Log P: 3.391149
• 摩尔折射率: 124.5147 cm^3
• 极化性: 46.607983 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -4.04
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6