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

• ChemBase编号: 502624
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCC1OCCC1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1n(Cc2ccccn2)c(C)cc(=O)c1C(=O)NCC1CCCO1
• InChI: InChI=1S/C26H29N3O4/c1-18-8-10-21(11-9-18)33-17-23-25(26(31)28-15-22-7-5-13-32-22)24(30)14-19(2)29(23)16-20-6-3-4-12-27-20/h3-4,6,8-12,14,22H,5,7,13,15-17H2,1-2H3,(H,28,31)
• InChIKey: PVASWLWEXSSHAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.860997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8550787
• LogD (pH = 7.4): 2.872223
• Log P: 2.8724463
• 摩尔折射率: 128.3755 cm^3
• 极化性: 48.41597 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.18
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 8