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

• ChemBase编号: 845187
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCC1OCCC1)CCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)NCC1CCCO1
• InChI: InChI=1S/C26H29N3O3/c1-19-16-24(30)25(26(31)28-17-22-11-7-15-32-22)23(13-12-20-8-3-2-4-9-20)29(19)18-21-10-5-6-14-27-21/h2-6,8-10,14,16,22H,7,11-13,15,17-18H2,1H3,(H,28,31)
• InChIKey: HTDMBOWSQMNKEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.155309
• LogD (pH = 7.4): 3.1724548
• Log P: 3.1726782
• 摩尔折射率: 126.7507 cm^3
• 极化性: 47.7373 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.69
• LOG S: -5.83
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8