N3-benzyl-1-(2-methoxyethyl)-N3-methyl-4-oxo-N5-[1-(thiophen-2-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 542225
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: c1(c(=O)c(C(=O)NC(c2sccc2)CC)cn(c1)CCOC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COCCn1cc(C(=O)N(Cc2ccccc2)C)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C25H29N3O4S/c1-4-21(22-11-8-14-33-22)26-24(30)19-16-28(12-13-32-3)17-20(23(19)29)25(31)27(2)15-18-9-6-5-7-10-18/h5-11,14,16-17,21H,4,12-13,15H2,1-3H3,(H,26,30)
• InChIKey: VJHCGMSXUOIQCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.335944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1423779
• LogD (pH = 7.4): 3.1423779
• Log P: 3.1423783
• 摩尔折射率: 129.4956 cm^3
• 极化性: 49.31689 Å^3
• 极化表面积: 78.95 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: 1.45
• LOG S: -5.2
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 8