1-[2-(dimethylamino)ethyl]-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 743087
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(c(n(c(cc1=O)C)CCN(C)C)CCc1ccccc1)C(=O)NCc1onc(c1)C
• Canonical SMILES: CN(CCn1c(C)cc(=O)c(c1CCc1ccccc1)C(=O)NCc1onc(c1)C)C
• InChI: InChI=1S/C24H30N4O3/c1-17-14-20(31-26-17)16-25-24(30)23-21(11-10-19-8-6-5-7-9-19)28(13-12-27(3)4)18(2)15-22(23)29/h5-9,14-15H,10-13,16H2,1-4H3,(H,25,30)
• InChIKey: WDLACSFSQFTTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-2-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-6-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-4-oxo-2-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 极化性: 46.102806 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.213422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16023202
• LogD (pH = 7.4): 1.60588
• Log P: 2.3248508
• 摩尔折射率: 125.1052 cm^3

Provided by Chembridge

• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.01