1-[(2-methoxyphenyl)methyl]-N3-methyl-N5-(3-methylbutyl)-4-oxo-N3-[1-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 628048
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C26H32N4O4S/c1-17(2)10-11-27-24(32)20-15-30(14-19-8-6-7-9-22(19)34-5)16-21(23(20)31)26(33)29(4)18(3)25-28-12-13-35-25/h6-9,12-13,15-18H,10-11,14H2,1-5H3,(H,27,32)
• InChIKey: UQWVGFMCOCCCJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N3-methyl-N5-(3-methylbutyl)-4-oxo-N3-[1-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N3-methyl-N5-(3-methylbutyl)-4-oxo-N3-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-(2-methoxybenzyl)-N-methyl-N'-(3-methylbutyl)-4-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.87635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0911777
• LogD (pH = 7.4): 3.0913432
• Log P: 3.0913453
• 摩尔折射率: 136.5341 cm^3
• 极化性: 52.117695 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.9
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8