2-[(3-fluorophenyl)methyl]-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 655497
• 分子式: C26H31FN4O4
• 平均质量: 482.5471432
• 单一同位素质量: 482.23293371
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)NCc1onc(c1)C
• Canonical SMILES: Fc1cccc(c1)Cc1c(C(=O)NCc2onc(c2)C)c(=O)cc(n1CCCN1CCOCC1)C
• InChI: InChI=1S/C26H31FN4O4/c1-18-13-22(35-29-18)17-28-26(33)25-23(16-20-5-3-6-21(27)15-20)31(19(2)14-24(25)32)8-4-7-30-9-11-34-12-10-30/h3,5-6,13-15H,4,7-12,16-17H2,1-2H3,(H,28,33)
• InChIKey: FMCSJGOVHYSEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-4-oxopyridine-3-carboxamide
• 别名: 2-(3-fluorobenzyl)-6-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-1-[3-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.455325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7768821
• LogD (pH = 7.4): 1.8068042
• Log P: 1.8644434
• 摩尔折射率: 134.6605 cm^3
• 极化性: 49.527924 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: 1.3
• LOG S: -4.1
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 9