N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[2-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 387900
• 分子式: C21H29N3O4S
• 平均质量: 419.53766
• 单一同位素质量: 419.18787742
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NCCc1sccc1
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCCc1cccs1
• InChI: InChI=1S/C21H29N3O4S/c1-15(2)7-10-24-13-17(20(26)22-8-6-16-5-4-12-29-16)19(25)18(14-24)21(27)23-9-11-28-3/h4-5,12-15H,6-11H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: WMOXMSHKCNDEQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.875225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1547108
• LogD (pH = 7.4): 2.154711
• Log P: 2.154711
• 摩尔折射率: 114.3311 cm^3
• 极化性: 43.435062 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -6.17
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9