2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-N-(1,2-oxazol-3-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 358385
• 分子式: C25H29FN4O4
• 平均质量: 468.5205632
• 单一同位素质量: 468.21728365
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)NCc1nocc1
• Canonical SMILES: Fc1cccc(c1)Cc1c(C(=O)NCc2nocc2)c(=O)cc(n1CCCN1CCOCC1)C
• InChI: InChI=1S/C25H29FN4O4/c1-18-14-23(31)24(25(32)27-17-21-6-11-34-28-21)22(16-19-4-2-5-20(26)15-19)30(18)8-3-7-29-9-12-33-13-10-29/h2,4-6,11,14-15H,3,7-10,12-13,16-17H2,1H3,(H,27,32)
• InChIKey: CTSFRCPWMHJNQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-N-(1,2-oxazol-3-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-N-(1,2-oxazol-3-ylmethyl)-4-oxopyridine-3-carboxamide
• 别名: 2-(3-fluorobenzyl)-N-(3-isoxazolylmethyl)-6-methyl-1-[3-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.587677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.806987
• LogD (pH = 7.4): 1.8369058
• Log P: 1.8945441
• 摩尔折射率: 129.6693 cm^3
• 极化性: 47.77172 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.27
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 9