N-(2-hydroxy-2-phenylethyl)-2-(methoxymethyl)-N,6-dimethyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 316882
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: COCc1n(CCCc2ccccc2)c(C)cc(=O)c1C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C27H32N2O4/c1-20-17-24(30)26(27(32)28(2)18-25(31)22-14-8-5-9-15-22)23(19-33-3)29(20)16-10-13-21-11-6-4-7-12-21/h4-9,11-12,14-15,17,25,31H,10,13,16,18-19H2,1-3H3
• InChIKey: MZFFTLWPQWIRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2-(methoxymethyl)-N,6-dimethyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-(methoxymethyl)-N,6-dimethyl-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-2-(methoxymethyl)-N,6-dimethyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.092556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.436655
• LogD (pH = 7.4): 3.4366553
• Log P: 3.4366553
• 摩尔折射率: 133.0778 cm^3
• 极化性: 49.982727 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -5.32
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 9