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

• ChemBase编号: 531045
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCc1ccccc1)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCc2ccccc2)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C24H27N3O4S/c1-3-20(21-10-7-13-32-21)26-24(30)19-16-27(11-12-31-2)15-18(22(19)28)23(29)25-14-17-8-5-4-6-9-17/h4-10,13,15-16,20H,3,11-12,14H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: PAHOTWCOSCKVDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.918702
• LogD (pH = 7.4): 2.9187016
• Log P: 2.9187021
• 摩尔折射率: 124.5989 cm^3
• 极化性: 47.479763 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.53
• LOG S: -6.12
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8