6-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 502885
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(c1occc1)C)C)C(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: CN(C(c1ccco1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H24N4O3S/c1-16(21-9-6-12-31-21)28(2)14-18-10-11-19(24(30)26-18)23(29)25-13-22-27-20(15-32-22)17-7-4-3-5-8-17/h3-12,15-16H,13-14H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: PVCIAUDDTNUSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 6-{[[1-(2-furyl)ethyl](methyl)amino]methyl}-2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.165679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87344235
• LogD (pH = 7.4): 2.3620338
• Log P: 2.5755506
• 摩尔折射率: 125.2626 cm^3
• 极化性: 48.49323 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -5.38
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 8